Molecule SMILES: CC1=CCc2c1[nH]cn2
Rotational constants A, B, C (GHz): 3.14033, 1.63157, 1.08814
Dipole moment mu (Debye): 3.4293
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1079.6311
Zero-point vibrational energy (Hartree): 0.138594
Internal energy at 0 K (Hartree): -380.921011
Internal energy at 298.15 K (Hartree): -380.913604
Enthalpy at 298.15 K (Hartree): -380.91266
Free energy at 298.15 K (Hartree): -380.952619
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1771.8977908091
Atomization energy at 298.15 K (kcal/mol): -1782.3596208571
Atomization enthalpy at 298.15 K (kcal/mol): -1791.842536865
Atomization free energy at 298.15 K (kcal/mol): -1655.4879687101