Molecule SMILES: CC1C2C1C1(C)C2N1C
Rotational constants A, B, C (GHz): 3.25258, 1.19644, 1.04609
Dipole moment mu (Debye): 1.2824
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1281.3478
Zero-point vibrational energy (Hartree): 0.192367
Internal energy at 0 K (Hartree): -367.130182
Internal energy at 298.15 K (Hartree): -367.120968
Enthalpy at 298.15 K (Hartree): -367.120024
Free energy at 298.15 K (Hartree): -367.163242
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -2051.0734073641
Atomization energy at 298.15 K (kcal/mol): -2064.8447198781
Atomization enthalpy at 298.15 K (kcal/mol): -2077.292615911
Atomization free energy at 298.15 K (kcal/mol): -1902.4554308221