Molecule SMILES: CN1C2(C)C3NC3C12C
Rotational constants A, B, C (GHz): 1.90569, 1.66761, 1.64098
Dipole moment mu (Debye): 2.0325
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1072.1038
Zero-point vibrational energy (Hartree): 0.180126
Internal energy at 0 K (Hartree): -383.169075
Internal energy at 298.15 K (Hartree): -383.159672
Enthalpy at 298.15 K (Hartree): -383.158727
Free energy at 298.15 K (Hartree): -383.202396
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -1926.874943557
Atomization energy at 298.15 K (kcal/mol): -1939.638476617
Atomization enthalpy at 298.15 K (kcal/mol): -1951.492749136
Atomization free energy at 298.15 K (kcal/mol): -1784.7981208311