Molecule SMILES: C1CC11CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.51599, 1.34636, 1.12588
Dipole moment mu (Debye): 1.5259
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1133.904
Zero-point vibrational energy (Hartree): 0.173639
Internal energy at 0 K (Hartree): -365.984877
Internal energy at 298.15 K (Hartree): -365.977348
Enthalpy at 298.15 K (Hartree): -365.976404
Free energy at 298.15 K (Hartree): -366.016851
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1960.235832033
Atomization energy at 298.15 K (kcal/mol): -1973.2873917241
Atomization enthalpy at 298.15 K (kcal/mol): -1984.549295747
Atomization free energy at 298.15 K (kcal/mol): -1824.307342489