Molecule SMILES: OC1(CC1C#C)C=O
Rotational constants A, B, C (GHz): 4.28362, 1.34788, 1.25768
Dipole moment mu (Debye): 2.0877
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 974.5579
Zero-point vibrational energy (Hartree): 0.104022
Internal energy at 0 K (Hartree): -382.499569
Internal energy at 298.15 K (Hartree): -382.491544
Enthalpy at 298.15 K (Hartree): -382.4906
Free energy at 298.15 K (Hartree): -382.531861
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1435.8290707691
Atomization energy at 298.15 K (kcal/mol): -1443.236814514
Atomization enthalpy at 298.15 K (kcal/mol): -1450.941370016
Atomization free energy at 298.15 K (kcal/mol): -1342.450711497