Molecule SMILES: CC1(C)C2C3CN3C12C
Rotational constants A, B, C (GHz): 2.36947, 1.70871, 1.29166
Dipole moment mu (Debye): 1.5194
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1104.0923
Zero-point vibrational energy (Hartree): 0.193079
Internal energy at 0 K (Hartree): -367.122779
Internal energy at 298.15 K (Hartree): -367.113735
Enthalpy at 298.15 K (Hartree): -367.112791
Free energy at 298.15 K (Hartree): -367.155637
Heat capacity at 298.15 K (cal/mol K): 36.09
Atomization energy at 0 K (kcal/mol): -2046.427958237
Atomization energy at 298.15 K (kcal/mol): -2060.3059472811
Atomization enthalpy at 298.15 K (kcal/mol): -2072.753843314
Atomization free energy at 298.15 K (kcal/mol): -1897.6832248771