Molecule SMILES: C1CC1C(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.98403, 0.64107, 0.60724
Dipole moment mu (Debye): 3.4556
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1780.9496
Zero-point vibrational energy (Hartree): 0.110133
Internal energy at 0 K (Hartree): -420.602458
Internal energy at 298.15 K (Hartree): -420.593257
Enthalpy at 298.15 K (Hartree): -420.592313
Free energy at 298.15 K (Hartree): -420.638402
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1596.5447933221
Atomization energy at 298.15 K (kcal/mol): -1604.103766736
Atomization enthalpy at 298.15 K (kcal/mol): -1612.400690734
Atomization free energy at 298.15 K (kcal/mol): -1496.330978513