Molecule SMILES: CCC1CC1C(C)=O
Rotational constants A, B, C (GHz): 3.83296, 1.20246, 1.09704
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1196.7228
Zero-point vibrational energy (Hartree): 0.175288
Internal energy at 0 K (Hartree): -349.025291
Internal energy at 298.15 K (Hartree): -349.016008
Enthalpy at 298.15 K (Hartree): -349.015064
Free energy at 298.15 K (Hartree): -349.059572
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1901.372350288
Atomization energy at 298.15 K (kcal/mol): -1913.3226316841
Atomization enthalpy at 298.15 K (kcal/mol): -1924.585163216
Atomization free energy at 298.15 K (kcal/mol): -1769.3852447731