Molecule SMILES: OCC1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.45044, 1.00524, 0.88039
Dipole moment mu (Debye): 2.8672
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1322.5221
Zero-point vibrational energy (Hartree): 0.133911
Internal energy at 0 K (Hartree): -421.793284
Internal energy at 298.15 K (Hartree): -421.784227
Enthalpy at 298.15 K (Hartree): -421.783283
Free energy at 298.15 K (Hartree): -421.827601
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1715.9472058421
Atomization energy at 298.15 K (kcal/mol): -1725.37364604
Atomization enthalpy at 298.15 K (kcal/mol): -1734.856562048
Atomization free energy at 298.15 K (kcal/mol): -1601.341472118