Molecule SMILES: CC1C2(C)C3N2CC13C
Rotational constants A, B, C (GHz): 2.42548, 1.64272, 1.31521
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1111.3244
Zero-point vibrational energy (Hartree): 0.193253
Internal energy at 0 K (Hartree): -367.164405
Internal energy at 298.15 K (Hartree): -367.155346
Enthalpy at 298.15 K (Hartree): -367.154402
Free energy at 298.15 K (Hartree): -367.197305
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -2072.548647871
Atomization energy at 298.15 K (kcal/mol): -2086.4172242801
Atomization enthalpy at 298.15 K (kcal/mol): -2098.865120313
Atomization free energy at 298.15 K (kcal/mol): -1923.830269889