Molecule SMILES: CC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.78667, 2.76464, 2.33907
Dipole moment mu (Debye): 1.652
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 640.7115
Zero-point vibrational energy (Hartree): 0.137512
Internal energy at 0 K (Hartree): -288.5395
Internal energy at 298.15 K (Hartree): -288.533347
Enthalpy at 298.15 K (Hartree): -288.532402
Free energy at 298.15 K (Hartree): -288.569153
Heat capacity at 298.15 K (cal/mol K): 24.249
Atomization energy at 0 K (kcal/mol): -1488.79647795
Atomization energy at 298.15 K (kcal/mol): -1499.156024031
Atomization enthalpy at 298.15 K (kcal/mol): -1508.046571543
Atomization free energy at 298.15 K (kcal/mol): -1383.036738599