Molecule SMILES: CC1(OC1C#C)C=O
Rotational constants A, B, C (GHz): 4.638, 1.28591, 1.20125
Dipole moment mu (Debye): 2.181
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1001.5078
Zero-point vibrational energy (Hartree): 0.103016
Internal energy at 0 K (Hartree): -382.494644
Internal energy at 298.15 K (Hartree): -382.486271
Enthalpy at 298.15 K (Hartree): -382.485327
Free energy at 298.15 K (Hartree): -382.527545
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1432.7385889441
Atomization energy at 298.15 K (kcal/mol): -1439.927959557
Atomization enthalpy at 298.15 K (kcal/mol): -1447.632515059
Atomization free energy at 298.15 K (kcal/mol): -1339.742382653