Molecule SMILES: C1C2CC3=CN=CN3C12
Rotational constants A, B, C (GHz): 3.93814, 1.60987, 1.26024
Dipole moment mu (Debye): 4.2448
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 977.584
Zero-point vibrational energy (Hartree): 0.14063
Internal energy at 0 K (Hartree): -380.900378
Internal energy at 298.15 K (Hartree): -380.894022
Enthalpy at 298.15 K (Hartree): -380.893078
Free energy at 298.15 K (Hartree): -380.931034
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1758.950397612
Atomization energy at 298.15 K (kcal/mol): -1770.0717396191
Atomization enthalpy at 298.15 K (kcal/mol): -1779.554655627
Atomization free energy at 298.15 K (kcal/mol): -1641.9431869451