Molecule SMILES: CCC1CC1C(=O)CC
Rotational constants A, B, C (GHz): 3.30937, 0.82904, 0.75836
Dipole moment mu (Debye): 2.4281
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1659.8382
Zero-point vibrational energy (Hartree): 0.203837
Internal energy at 0 K (Hartree): -388.314659
Internal energy at 298.15 K (Hartree): -388.30406
Enthalpy at 298.15 K (Hartree): -388.303115
Free energy at 298.15 K (Hartree): -388.351111
Heat capacity at 298.15 K (cal/mol K): 38.265
Atomization energy at 0 K (kcal/mol): -2178.7627037381
Atomization energy at 298.15 K (kcal/mol): -2192.5534690311
Atomization enthalpy at 298.15 K (kcal/mol): -2205.59373356
Atomization free energy at 298.15 K (kcal/mol): -2025.6398400851