Molecule SMILES: CC1C2C=CC3CN2C13
Rotational constants A, B, C (GHz): 2.85108, 1.85108, 1.64469
Dipole moment mu (Debye): 1.3719
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 936.1083
Zero-point vibrational energy (Hartree): 0.173841
Internal energy at 0 K (Hartree): -365.963394
Internal energy at 298.15 K (Hartree): -365.956446
Enthalpy at 298.15 K (Hartree): -365.955502
Free energy at 298.15 K (Hartree): -365.994211
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1946.7550561861
Atomization energy at 298.15 K (kcal/mol): -1960.1711986061
Atomization enthalpy at 298.15 K (kcal/mol): -1971.433102629
Atomization free energy at 298.15 K (kcal/mol): -1810.1005387291