Molecule SMILES: CCC1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.09282, 1.76269, 1.15054
Dipole moment mu (Debye): 3.4543
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1128.781
Zero-point vibrational energy (Hartree): 0.175382
Internal energy at 0 K (Hartree): -349.010251
Internal energy at 298.15 K (Hartree): -349.000972
Enthalpy at 298.15 K (Hartree): -349.000028
Free energy at 298.15 K (Hartree): -349.044417
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1891.934614928
Atomization energy at 298.15 K (kcal/mol): -1903.8874063601
Atomization enthalpy at 298.15 K (kcal/mol): -1915.149937892
Atomization free energy at 298.15 K (kcal/mol): -1759.8753458781