Molecule SMILES: OC1CCC(C1)N1CC1
Rotational constants A, B, C (GHz): 3.50005, 1.01344, 0.90759
Dipole moment mu (Debye): 1.0746
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1370.9464
Zero-point vibrational energy (Hartree): 0.195382
Internal energy at 0 K (Hartree): -404.327433
Internal energy at 298.15 K (Hartree): -404.318487
Enthalpy at 298.15 K (Hartree): -404.317543
Free energy at 298.15 K (Hartree): -404.362065
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -2038.1743323601
Atomization energy at 298.15 K (kcal/mol): -2052.113189777
Atomization enthalpy at 298.15 K (kcal/mol): -2064.56108581
Atomization free energy at 298.15 K (kcal/mol): -1890.286776294