Molecule SMILES: OC1C=CC2C3CN2C13
Rotational constants A, B, C (GHz): 3.07293, 1.76102, 1.36114
Dipole moment mu (Debye): 2.2488
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 962.5118
Zero-point vibrational energy (Hartree): 0.150681
Internal energy at 0 K (Hartree): -401.876523
Internal energy at 298.15 K (Hartree): -401.869772
Enthalpy at 298.15 K (Hartree): -401.868828
Free energy at 298.15 K (Hartree): -401.90745
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1755.9094889981
Atomization energy at 298.15 K (kcal/mol): -1767.6715176941
Atomization enthalpy at 298.15 K (kcal/mol): -1777.747429707
Atomization free energy at 298.15 K (kcal/mol): -1632.438935631