Molecule SMILES: CC1(C)C=CC2NC12
Rotational constants A, B, C (GHz): 3.24415, 2.01679, 1.77332
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 858.0025
Zero-point vibrational energy (Hartree): 0.166225
Internal energy at 0 K (Hartree): -327.913116
Internal energy at 298.15 K (Hartree): -327.9056
Enthalpy at 298.15 K (Hartree): -327.904656
Free energy at 298.15 K (Hartree): -327.944148
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1819.053209632
Atomization energy at 298.15 K (kcal/mol): -1831.2237466871
Atomization enthalpy at 298.15 K (kcal/mol): -1841.893282214
Atomization free energy at 298.15 K (kcal/mol): -1691.660725015