Molecule SMILES: OC1C2CC2CC2NC12
Rotational constants A, B, C (GHz): 2.69014, 1.78129, 1.37652
Dipole moment mu (Debye): 3.0502
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 994.4861
Zero-point vibrational energy (Hartree): 0.174459
Internal energy at 0 K (Hartree): -403.11582
Internal energy at 298.15 K (Hartree): -403.10862
Enthalpy at 298.15 K (Hartree): -403.107676
Free energy at 298.15 K (Hartree): -403.147014
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1905.7278902571
Atomization energy at 298.15 K (kcal/mol): -1918.9852729
Atomization enthalpy at 298.15 K (kcal/mol): -1930.247176923
Atomization free energy at 298.15 K (kcal/mol): -1769.0539200211