Molecule SMILES: CC1CC=CC(C1)C=O
Rotational constants A, B, C (GHz): 2.69337, 1.15718, 0.90237
Dipole moment mu (Debye): 3.0426
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1343.3106
Zero-point vibrational energy (Hartree): 0.18262
Internal energy at 0 K (Hartree): -387.123498
Internal energy at 298.15 K (Hartree): -387.114444
Enthalpy at 298.15 K (Hartree): -387.1135
Free energy at 298.15 K (Hartree): -387.157707
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -2059.150075703
Atomization energy at 298.15 K (kcal/mol): -2072.1332369131
Atomization enthalpy at 298.15 K (kcal/mol): -2083.988136941
Atomization free energy at 298.15 K (kcal/mol): -1917.9906711351