Molecule SMILES: CCC1(CCC1=O)CC
Rotational constants A, B, C (GHz): 1.90617, 1.41979, 1.13732
Dipole moment mu (Debye): 2.5391
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1268.0354
Zero-point vibrational energy (Hartree): 0.203864
Internal energy at 0 K (Hartree): -388.312474
Internal energy at 298.15 K (Hartree): -388.302137
Enthalpy at 298.15 K (Hartree): -388.301193
Free energy at 298.15 K (Hartree): -388.34812
Heat capacity at 298.15 K (cal/mol K): 38.09
Atomization energy at 0 K (kcal/mol): -2177.3915965731
Atomization energy at 298.15 K (kcal/mol): -2191.3467692241
Atomization enthalpy at 298.15 K (kcal/mol): -2204.387661262
Atomization free energy at 298.15 K (kcal/mol): -2023.7629606661