Molecule SMILES: CC1=CCn2c1ncc2
Rotational constants A, B, C (GHz): 3.13372, 1.71683, 1.12464
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1054.7933
Zero-point vibrational energy (Hartree): 0.138929
Internal energy at 0 K (Hartree): -380.928802
Internal energy at 298.15 K (Hartree): -380.921497
Enthalpy at 298.15 K (Hartree): -380.920553
Free energy at 298.15 K (Hartree): -380.960484
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1776.7867134281
Atomization energy at 298.15 K (kcal/mol): -1787.3125493941
Atomization enthalpy at 298.15 K (kcal/mol): -1796.795465402
Atomization free energy at 298.15 K (kcal/mol): -1660.423326995