Molecule SMILES: CC1=CCC=CC2NC12
Rotational constants A, B, C (GHz): 2.40606, 1.67662, 1.21964
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1104.0528
Zero-point vibrational energy (Hartree): 0.173074
Internal energy at 0 K (Hartree): -365.995408
Internal energy at 298.15 K (Hartree): -365.987397
Enthalpy at 298.15 K (Hartree): -365.986453
Free energy at 298.15 K (Hartree): -366.02747
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1966.8441293121
Atomization energy at 298.15 K (kcal/mol): -1979.5932296651
Atomization enthalpy at 298.15 K (kcal/mol): -1990.855133688
Atomization free energy at 298.15 K (kcal/mol): -1830.9708605601