Molecule SMILES: CCC1CC(CC=O)C1
Rotational constants A, B, C (GHz): 4.93404, 0.63885, 0.60761
Dipole moment mu (Debye): 2.8161
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1895.5442
Zero-point vibrational energy (Hartree): 0.204109
Internal energy at 0 K (Hartree): -388.299826
Internal energy at 298.15 K (Hartree): -388.289632
Enthalpy at 298.15 K (Hartree): -388.288688
Free energy at 298.15 K (Hartree): -388.336396
Heat capacity at 298.15 K (cal/mol K): 36.732
Atomization energy at 0 K (kcal/mol): -2169.4548627411
Atomization energy at 298.15 K (kcal/mol): -2183.4997691791
Atomization enthalpy at 298.15 K (kcal/mol): -2196.540661217
Atomization free energy at 298.15 K (kcal/mol): -2016.4060451501