Molecule SMILES: CC1(OCC1C#C)C=O
Rotational constants A, B, C (GHz): 2.39659, 1.28907, 1.20844
Dipole moment mu (Debye): 1.7219
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1132.0809
Zero-point vibrational energy (Hartree): 0.132227
Internal energy at 0 K (Hartree): -421.782518
Internal energy at 298.15 K (Hartree): -421.773137
Enthalpy at 298.15 K (Hartree): -421.772193
Free energy at 298.15 K (Hartree): -421.817091
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1709.1914439481
Atomization energy at 298.15 K (kcal/mol): -1718.4145712301
Atomization enthalpy at 298.15 K (kcal/mol): -1727.897487238
Atomization free energy at 298.15 K (kcal/mol): -1594.7463525281