Molecule SMILES: OC12C3C1N1C3C=CC21
Rotational constants A, B, C (GHz): 3.18341, 1.97836, 1.67332
Dipole moment mu (Debye): 2.4687
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 836.9194
Zero-point vibrational energy (Hartree): 0.126306
Internal energy at 0 K (Hartree): -400.666579
Internal energy at 298.15 K (Hartree): -400.660405
Enthalpy at 298.15 K (Hartree): -400.65946
Free energy at 298.15 K (Hartree): -400.696645
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1624.510359416
Atomization energy at 298.15 K (kcal/mol): -1634.8573553171
Atomization enthalpy at 298.15 K (kcal/mol): -1643.746647811
Atomization free energy at 298.15 K (kcal/mol): -1513.8704825721