Molecule SMILES: CCN1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.57792, 0.97859, 0.88668
Dipole moment mu (Debye): 2.1251
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1424.842
Zero-point vibrational energy (Hartree): 0.193924
Internal energy at 0 K (Hartree): -404.296432
Internal energy at 298.15 K (Hartree): -404.28698
Enthalpy at 298.15 K (Hartree): -404.286036
Free energy at 298.15 K (Hartree): -404.331614
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -2018.720925851
Atomization energy at 298.15 K (kcal/mol): -2032.3422637141
Atomization enthalpy at 298.15 K (kcal/mol): -2044.790159747
Atomization free energy at 298.15 K (kcal/mol): -1871.178499735