Molecule SMILES: CC1=CC2CC3N2C13C
Rotational constants A, B, C (GHz): 2.58069, 1.88838, 1.3373
Dipole moment mu (Debye): 1.7592
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1028.5599
Zero-point vibrational energy (Hartree): 0.171691
Internal energy at 0 K (Hartree): -365.986945
Internal energy at 298.15 K (Hartree): -365.978991
Enthalpy at 298.15 K (Hartree): -365.978047
Free energy at 298.15 K (Hartree): -366.018801
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1961.5335206451
Atomization energy at 298.15 K (kcal/mol): -1974.3183890111
Atomization enthalpy at 298.15 K (kcal/mol): -1985.580293034
Atomization free energy at 298.15 K (kcal/mol): -1825.5309850391