Molecule SMILES: CC1NC11C=CC2CC12
Rotational constants A, B, C (GHz): 3.29993, 1.29257, 1.18911
Dipole moment mu (Debye): 1.6147
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1143.6221
Zero-point vibrational energy (Hartree): 0.172247
Internal energy at 0 K (Hartree): -365.987064
Internal energy at 298.15 K (Hartree): -365.979129
Enthalpy at 298.15 K (Hartree): -365.978185
Free energy at 298.15 K (Hartree): -366.019212
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1961.608194216
Atomization energy at 298.15 K (kcal/mol): -1974.4049852531
Atomization enthalpy at 298.15 K (kcal/mol): -1985.666889276
Atomization free energy at 298.15 K (kcal/mol): -1825.788891238