Molecule SMILES: OC1C=CC2C3CN3C12
Rotational constants A, B, C (GHz): 2.64022, 1.97672, 1.48217
Dipole moment mu (Debye): 2.7742
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 925.2909
Zero-point vibrational energy (Hartree): 0.149569
Internal energy at 0 K (Hartree): -401.89256
Internal energy at 298.15 K (Hartree): -401.885361
Enthalpy at 298.15 K (Hartree): -401.884417
Free energy at 298.15 K (Hartree): -401.923843
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1765.9728508311
Atomization energy at 298.15 K (kcal/mol): -1777.453755495
Atomization enthalpy at 298.15 K (kcal/mol): -1787.529667508
Atomization free energy at 298.15 K (kcal/mol): -1642.725690668