Molecule SMILES: O=CC1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.07082, 1.5056, 0.97284
Dipole moment mu (Debye): 1.4614
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1171.4924
Zero-point vibrational energy (Hartree): 0.108916
Internal energy at 0 K (Hartree): -420.600913
Internal energy at 298.15 K (Hartree): -420.592072
Enthalpy at 298.15 K (Hartree): -420.591128
Free energy at 298.15 K (Hartree): -420.635625
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1595.575291917
Atomization energy at 298.15 K (kcal/mol): -1603.3601685711
Atomization enthalpy at 298.15 K (kcal/mol): -1611.657092569
Atomization free energy at 298.15 K (kcal/mol): -1494.5883860201