Molecule SMILES: C1NC1C1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.46731, 1.03249, 0.96412
Dipole moment mu (Debye): 1.3306
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1289.3016
Zero-point vibrational energy (Hartree): 0.173331
Internal energy at 0 K (Hartree): -365.983533
Internal energy at 298.15 K (Hartree): -365.975786
Enthalpy at 298.15 K (Hartree): -365.974842
Free energy at 298.15 K (Hartree): -366.016101
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1959.392459937
Atomization energy at 298.15 K (kcal/mol): -1972.3072226661
Atomization enthalpy at 298.15 K (kcal/mol): -1983.569126689
Atomization free energy at 298.15 K (kcal/mol): -1823.836710739