Molecule SMILES: OC12CC1CCN1CC21
Rotational constants A, B, C (GHz): 2.51074, 1.70146, 1.38376
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1021.2252
Zero-point vibrational energy (Hartree): 0.172758
Internal energy at 0 K (Hartree): -403.10736
Internal energy at 298.15 K (Hartree): -403.099707
Enthalpy at 298.15 K (Hartree): -403.098763
Free energy at 298.15 K (Hartree): -403.138835
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1900.4191641171
Atomization energy at 298.15 K (kcal/mol): -1913.3922851831
Atomization enthalpy at 298.15 K (kcal/mol): -1924.654189206
Atomization free energy at 298.15 K (kcal/mol): -1763.9215239101