Molecule SMILES: CC1CC2(CN2)C2NC12
Rotational constants A, B, C (GHz): 3.097, 1.35351, 1.11953
Dipole moment mu (Debye): 1.9931
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1167.4952
Zero-point vibrational energy (Hartree): 0.184937
Internal energy at 0 K (Hartree): -383.234109
Internal energy at 298.15 K (Hartree): -383.226036
Enthalpy at 298.15 K (Hartree): -383.225092
Free energy at 298.15 K (Hartree): -383.266402
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1967.684363863
Atomization energy at 298.15 K (kcal/mol): -1981.2824838931
Atomization enthalpy at 298.15 K (kcal/mol): -1993.137383921
Atomization free energy at 298.15 K (kcal/mol): -1824.9624618851