Molecule SMILES: CC12CC1C1NC1C=C2
Rotational constants A, B, C (GHz): 3.10181, 1.5846, 1.2616
Dipole moment mu (Debye): 1.4596
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1057.9494
Zero-point vibrational energy (Hartree): 0.173306
Internal energy at 0 K (Hartree): -365.992202
Internal energy at 298.15 K (Hartree): -365.984615
Enthalpy at 298.15 K (Hartree): -365.983671
Free energy at 298.15 K (Hartree): -366.023687
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1964.8323354581
Atomization energy at 298.15 K (kcal/mol): -1977.8474996271
Atomization enthalpy at 298.15 K (kcal/mol): -1989.10940365
Atomization free energy at 298.15 K (kcal/mol): -1828.5969940131