Molecule SMILES: O=CN1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.4853, 0.84829, 0.75881
Dipole moment mu (Debye): 3.667
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1540.6095
Zero-point vibrational energy (Hartree): 0.170493
Internal energy at 0 K (Hartree): -403.127752
Internal energy at 298.15 K (Hartree): -403.118679
Enthalpy at 298.15 K (Hartree): -403.117735
Free energy at 298.15 K (Hartree): -403.162582
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1913.215327645
Atomization energy at 298.15 K (kcal/mol): -1925.297385931
Atomization enthalpy at 298.15 K (kcal/mol): -1936.559289954
Atomization free energy at 298.15 K (kcal/mol): -1778.822980133