Molecule SMILES: CC1C2C3CN2C13C
Rotational constants A, B, C (GHz): 3.32557, 2.20716, 1.6835
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 856.5654
Zero-point vibrational energy (Hartree): 0.165333
Internal energy at 0 K (Hartree): -327.839123
Internal energy at 298.15 K (Hartree): -327.831725
Enthalpy at 298.15 K (Hartree): -327.830781
Free energy at 298.15 K (Hartree): -327.870172
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1772.621936195
Atomization energy at 298.15 K (kcal/mol): -1784.8665193121
Atomization enthalpy at 298.15 K (kcal/mol): -1795.536054839
Atomization free energy at 298.15 K (kcal/mol): -1645.2401192311