Molecule SMILES: CC1C(O)C=C(C)C1C
Rotational constants A, B, C (GHz): 2.24621, 1.4276, 1.08356
Dipole moment mu (Debye): 2.0561
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1252.5066
Zero-point vibrational energy (Hartree): 0.204896
Internal energy at 0 K (Hartree): -388.315283
Internal energy at 298.15 K (Hartree): -388.305196
Enthalpy at 298.15 K (Hartree): -388.304252
Free energy at 298.15 K (Hartree): -388.349597
Heat capacity at 298.15 K (cal/mol K): 38.445
Atomization energy at 0 K (kcal/mol): -2179.1542693541
Atomization energy at 298.15 K (kcal/mol): -2193.2663192551
Atomization enthalpy at 298.15 K (kcal/mol): -2206.307211293
Atomization free energy at 298.15 K (kcal/mol): -2024.689791459