Molecule SMILES: CC1C2C3CN3C1C2C
Rotational constants A, B, C (GHz): 2.57633, 1.67243, 1.28683
Dipole moment mu (Debye): 1.5091
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1094.7427
Zero-point vibrational energy (Hartree): 0.19613
Internal energy at 0 K (Hartree): -367.148628
Internal energy at 298.15 K (Hartree): -367.14055
Enthalpy at 298.15 K (Hartree): -367.139606
Free energy at 298.15 K (Hartree): -367.180655
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -2062.648438378
Atomization energy at 298.15 K (kcal/mol): -2077.1326011161
Atomization enthalpy at 298.15 K (kcal/mol): -2089.580497149
Atomization free energy at 298.15 K (kcal/mol): -1913.3822450391