Molecule SMILES: CC1C2C3C4N3C2C14C
Rotational constants A, B, C (GHz): 2.45077, 2.06464, 1.52299
Dipole moment mu (Debye): 2.0109
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 963.0247
Zero-point vibrational energy (Hartree): 0.171737
Internal energy at 0 K (Hartree): -365.937822
Internal energy at 298.15 K (Hartree): -365.930282
Enthalpy at 298.15 K (Hartree): -365.929337
Free energy at 298.15 K (Hartree): -365.96926
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1930.708396038
Atomization energy at 298.15 K (kcal/mol): -1943.75305313
Atomization enthalpy at 298.15 K (kcal/mol): -1955.014329644
Atomization free energy at 298.15 K (kcal/mol): -1794.4435616701