Molecule SMILES: OC(C#C)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.11119, 1.45684, 1.28766
Dipole moment mu (Debye): 1.8547
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1066.7198
Zero-point vibrational energy (Hartree): 0.108801
Internal energy at 0 K (Hartree): -457.700756
Internal energy at 298.15 K (Hartree): -457.691781
Enthalpy at 298.15 K (Hartree): -457.690837
Free energy at 298.15 K (Hartree): -457.734542
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1521.5518202411
Atomization energy at 298.15 K (kcal/mol): -1529.25198318
Atomization enthalpy at 298.15 K (kcal/mol): -1537.548907178
Atomization free energy at 298.15 K (kcal/mol): -1419.727817338