Molecule SMILES: C1CC11CC=CC2NC12
Rotational constants A, B, C (GHz): 2.80052, 1.62688, 1.27678
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1055.42
Zero-point vibrational energy (Hartree): 0.173582
Internal energy at 0 K (Hartree): -365.986459
Internal energy at 298.15 K (Hartree): -365.979008
Enthalpy at 298.15 K (Hartree): -365.978063
Free energy at 298.15 K (Hartree): -366.018025
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1961.2285512711
Atomization energy at 298.15 K (kcal/mol): -1974.3290566641
Atomization enthalpy at 298.15 K (kcal/mol): -1985.590333178
Atomization free energy at 298.15 K (kcal/mol): -1825.0440380551