Molecule SMILES: CC1=CCn2c1cnc2
Rotational constants A, B, C (GHz): 3.19625, 1.64576, 1.10126
Dipole moment mu (Debye): 3.8263
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1068.5197
Zero-point vibrational energy (Hartree): 0.139142
Internal energy at 0 K (Hartree): -380.926068
Internal energy at 298.15 K (Hartree): -380.918823
Enthalpy at 298.15 K (Hartree): -380.917879
Free energy at 298.15 K (Hartree): -380.957654
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1775.071103822
Atomization energy at 298.15 K (kcal/mol): -1785.634590328
Atomization enthalpy at 298.15 K (kcal/mol): -1795.117506336
Atomization free energy at 298.15 K (kcal/mol): -1658.647476525