Molecule SMILES: CC1(CC2NC12)C1CC1
Rotational constants A, B, C (GHz): 3.4147, 1.15967, 1.12441
Dipole moment mu (Debye): 1.5863
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1216.896
Zero-point vibrational energy (Hartree): 0.194844
Internal energy at 0 K (Hartree): -367.152268
Internal energy at 298.15 K (Hartree): -367.143692
Enthalpy at 298.15 K (Hartree): -367.142748
Free energy at 298.15 K (Hartree): -367.185354
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -2064.932571138
Atomization energy at 298.15 K (kcal/mol): -2079.104234394
Atomization enthalpy at 298.15 K (kcal/mol): -2091.552130427
Atomization free energy at 298.15 K (kcal/mol): -1916.3309098301