Molecule SMILES: OC1CC(O)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.72379, 1.22417, 1.11381
Dipole moment mu (Debye): 1.7256
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1132.6754
Zero-point vibrational energy (Hartree): 0.108596
Internal energy at 0 K (Hartree): -457.714286
Internal energy at 298.15 K (Hartree): -457.704945
Enthalpy at 298.15 K (Hartree): -457.704001
Free energy at 298.15 K (Hartree): -457.748461
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1530.0420170111
Atomization energy at 298.15 K (kcal/mol): -1537.5125116561
Atomization enthalpy at 298.15 K (kcal/mol): -1545.8094356541
Atomization free energy at 298.15 K (kcal/mol): -1428.4621151091