Molecule SMILES: CC1CC11C2C3CN1C23
Rotational constants A, B, C (GHz): 3.38554, 1.41717, 1.34081
Dipole moment mu (Debye): 1.5999
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1060.3154
Zero-point vibrational energy (Hartree): 0.171511
Internal energy at 0 K (Hartree): -365.91928
Internal energy at 298.15 K (Hartree): -365.911651
Enthalpy at 298.15 K (Hartree): -365.910707
Free energy at 298.15 K (Hartree): -365.951066
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1919.0731241601
Atomization energy at 298.15 K (kcal/mol): -1932.0619329511
Atomization enthalpy at 298.15 K (kcal/mol): -1943.323836974
Atomization free energy at 298.15 K (kcal/mol): -1783.0266629241