Molecule SMILES: CC1(CC(=O)C#C)CO1
Rotational constants A, B, C (GHz): 2.55746, 1.25353, 0.97687
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1229.578
Zero-point vibrational energy (Hartree): 0.132167
Internal energy at 0 K (Hartree): -421.783965
Internal energy at 298.15 K (Hartree): -421.774423
Enthalpy at 298.15 K (Hartree): -421.773479
Free energy at 298.15 K (Hartree): -421.819557
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1710.0994494711
Atomization energy at 298.15 K (kcal/mol): -1719.221547804
Atomization enthalpy at 298.15 K (kcal/mol): -1728.7044638121
Atomization free energy at 298.15 K (kcal/mol): -1596.293789722