Molecule SMILES: CC1CC(C)=CC2NC12
Rotational constants A, B, C (GHz): 2.43459, 1.49659, 1.03396
Dipole moment mu (Debye): 1.1866
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1239.9223
Zero-point vibrational energy (Hartree): 0.195544
Internal energy at 0 K (Hartree): -367.216022
Internal energy at 298.15 K (Hartree): -367.207259
Enthalpy at 298.15 K (Hartree): -367.206315
Free energy at 298.15 K (Hartree): -367.248981
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -2104.9387799241
Atomization energy at 298.15 K (kcal/mol): -2118.9930989971
Atomization enthalpy at 298.15 K (kcal/mol): -2131.44099503
Atomization free energy at 298.15 K (kcal/mol): -1956.2574249731