Molecule SMILES: CC1=CCc2n1ncc2
Rotational constants A, B, C (GHz): 3.0192, 1.80998, 1.1476
Dipole moment mu (Debye): 2.3595
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1036.8088
Zero-point vibrational energy (Hartree): 0.138675
Internal energy at 0 K (Hartree): -380.912061
Internal energy at 298.15 K (Hartree): -380.904814
Enthalpy at 298.15 K (Hartree): -380.90387
Free energy at 298.15 K (Hartree): -380.943609
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1766.2815852591
Atomization energy at 298.15 K (kcal/mol): -1776.8438167471
Atomization enthalpy at 298.15 K (kcal/mol): -1786.326732755
Atomization free energy at 298.15 K (kcal/mol): -1649.8341126201