Molecule SMILES: CC12NC1C=CC2(C)C
Rotational constants A, B, C (GHz): 2.10495, 1.83986, 1.43478
Dipole moment mu (Debye): 1.5455
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1066.5859
Zero-point vibrational energy (Hartree): 0.193926
Internal energy at 0 K (Hartree): -367.206091
Internal energy at 298.15 K (Hartree): -367.197111
Enthalpy at 298.15 K (Hartree): -367.196167
Free energy at 298.15 K (Hartree): -367.238663
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -2098.706988045
Atomization energy at 298.15 K (kcal/mol): -2112.6251376651
Atomization enthalpy at 298.15 K (kcal/mol): -2125.073033698
Atomization free energy at 298.15 K (kcal/mol): -1949.782787111