Molecule SMILES: CC12NC1C1CCC1=C2
Rotational constants A, B, C (GHz): 3.87945, 1.37019, 1.18397
Dipole moment mu (Debye): 1.1672
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1109.8356
Zero-point vibrational energy (Hartree): 0.172667
Internal energy at 0 K (Hartree): -365.971522
Internal energy at 298.15 K (Hartree): -365.96389
Enthalpy at 298.15 K (Hartree): -365.962946
Free energy at 298.15 K (Hartree): -366.003124
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1951.855449338
Atomization energy at 298.15 K (kcal/mol): -1964.842375602
Atomization enthalpy at 298.15 K (kcal/mol): -1976.104279625
Atomization free energy at 298.15 K (kcal/mol): -1815.693526446