Molecule SMILES: CC1C2C3(C)NC3C12C
Rotational constants A, B, C (GHz): 2.27528, 1.54429, 1.2156
Dipole moment mu (Debye): 1.8528
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1179.4752
Zero-point vibrational energy (Hartree): 0.192577
Internal energy at 0 K (Hartree): -367.135126
Internal energy at 298.15 K (Hartree): -367.125714
Enthalpy at 298.15 K (Hartree): -367.12477
Free energy at 298.15 K (Hartree): -367.16854
Heat capacity at 298.15 K (cal/mol K): 36.612
Atomization energy at 0 K (kcal/mol): -2054.1758118601
Atomization energy at 298.15 K (kcal/mol): -2067.8228775921
Atomization enthalpy at 298.15 K (kcal/mol): -2080.270773625
Atomization free energy at 298.15 K (kcal/mol): -1905.7799735041