Molecule SMILES: CC(C1CO1)C1CCC1
Rotational constants A, B, C (GHz): 2.94252, 1.03032, 0.81328
Dipole moment mu (Debye): 1.8116
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1466.0107
Zero-point vibrational energy (Hartree): 0.205314
Internal energy at 0 K (Hartree): -388.261604
Internal energy at 298.15 K (Hartree): -388.252091
Enthalpy at 298.15 K (Hartree): -388.251147
Free energy at 298.15 K (Hartree): -388.296423
Heat capacity at 298.15 K (cal/mol K): 35.603
Atomization energy at 0 K (kcal/mol): -2145.470213743
Atomization energy at 298.15 K (kcal/mol): -2159.9424538101
Atomization enthalpy at 298.15 K (kcal/mol): -2172.983345848
Atomization free energy at 298.15 K (kcal/mol): -1991.322627893