Molecule SMILES: OC1CCC2CC3C1N23
Rotational constants A, B, C (GHz): 2.63695, 1.73999, 1.35608
Dipole moment mu (Debye): 2.1477
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1011.343
Zero-point vibrational energy (Hartree): 0.174182
Internal energy at 0 K (Hartree): -403.112531
Internal energy at 298.15 K (Hartree): -403.105134
Enthalpy at 298.15 K (Hartree): -403.10419
Free energy at 298.15 K (Hartree): -403.144089
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1903.6640131561
Atomization energy at 298.15 K (kcal/mol): -1916.7977765261
Atomization enthalpy at 298.15 K (kcal/mol): -1928.059680549
Atomization free energy at 298.15 K (kcal/mol): -1767.2184561961