Molecule SMILES: OC1CCC1N1CC1
Rotational constants A, B, C (GHz): 3.3891, 1.7518, 1.30243
Dipole moment mu (Debye): 2.0305
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 977.1379
Zero-point vibrational energy (Hartree): 0.166152
Internal energy at 0 K (Hartree): -365.015193
Internal energy at 298.15 K (Hartree): -365.007426
Enthalpy at 298.15 K (Hartree): -365.006482
Free energy at 298.15 K (Hartree): -365.04746
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1746.4315930621
Atomization energy at 298.15 K (kcal/mol): -1758.443997849
Atomization enthalpy at 298.15 K (kcal/mol): -1769.113533376
Atomization free energy at 298.15 K (kcal/mol): -1619.5580583881