Molecule SMILES: CC1CC=C(CC=O)C1
Rotational constants A, B, C (GHz): 3.32224, 0.87389, 0.75442
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1555.8337
Zero-point vibrational energy (Hartree): 0.181547
Internal energy at 0 K (Hartree): -387.123327
Internal energy at 298.15 K (Hartree): -387.113844
Enthalpy at 298.15 K (Hartree): -387.1129
Free energy at 298.15 K (Hartree): -387.159036
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -2059.0427716641
Atomization energy at 298.15 K (kcal/mol): -2071.7567315131
Atomization enthalpy at 298.15 K (kcal/mol): -2083.611631541
Atomization free energy at 298.15 K (kcal/mol): -1918.8246305961