Molecule SMILES: CC1OC1CCN1CC1
Rotational constants A, B, C (GHz): 4.87979, 0.6466, 0.62088
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1872.1117
Zero-point vibrational energy (Hartree): 0.192892
Internal energy at 0 K (Hartree): -404.297892
Internal energy at 298.15 K (Hartree): -404.288104
Enthalpy at 298.15 K (Hartree): -404.28716
Free energy at 298.15 K (Hartree): -404.333759
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -2019.6370889911
Atomization energy at 298.15 K (kcal/mol): -2033.04758383
Atomization enthalpy at 298.15 K (kcal/mol): -2045.495479863
Atomization free energy at 298.15 K (kcal/mol): -1872.52450654