Molecule SMILES: CC12CC3C1C2C1CN31
Rotational constants A, B, C (GHz): 3.8452, 1.5412, 1.35733
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1011.3438
Zero-point vibrational energy (Hartree): 0.17329
Internal energy at 0 K (Hartree): -365.967175
Internal energy at 298.15 K (Hartree): -365.960129
Enthalpy at 298.15 K (Hartree): -365.959185
Free energy at 298.15 K (Hartree): -365.998057
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1949.1276677151
Atomization energy at 298.15 K (kcal/mol): -1962.4823142531
Atomization enthalpy at 298.15 K (kcal/mol): -1973.744218276
Atomization free energy at 298.15 K (kcal/mol): -1812.5139383431