Molecule SMILES: CC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.82261, 2.75718, 2.16838
Dipole moment mu (Debye): 1.5596
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 658.4089
Zero-point vibrational energy (Hartree): 0.138352
Internal energy at 0 K (Hartree): -288.630839
Internal energy at 298.15 K (Hartree): -288.624648
Enthalpy at 298.15 K (Hartree): -288.623704
Free energy at 298.15 K (Hartree): -288.660359
Heat capacity at 298.15 K (cal/mol K): 24.518
Atomization energy at 0 K (kcal/mol): -1546.112522501
Atomization energy at 298.15 K (kcal/mol): -1556.44822324
Atomization enthalpy at 298.15 K (kcal/mol): -1565.339398261
Atomization free energy at 298.15 K (kcal/mol): -1440.2693244531