Molecule SMILES: OC1(CC1CC#C)C=O
Rotational constants A, B, C (GHz): 4.72916, 0.79347, 0.76729
Dipole moment mu (Debye): 1.8152
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1476.7774
Zero-point vibrational energy (Hartree): 0.132535
Internal energy at 0 K (Hartree): -421.788732
Internal energy at 298.15 K (Hartree): -421.779362
Enthalpy at 298.15 K (Hartree): -421.778418
Free energy at 298.15 K (Hartree): -421.823424
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1713.0907848741
Atomization energy at 298.15 K (kcal/mol): -1722.320814755
Atomization enthalpy at 298.15 K (kcal/mol): -1731.803730763
Atomization free energy at 298.15 K (kcal/mol): -1598.720367025