Molecule SMILES: OC12C=CC3NC1C23O
Rotational constants A, B, C (GHz): 2.43445, 1.96003, 1.6238
Dipole moment mu (Debye): 1.2452
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 889.4525
Zero-point vibrational energy (Hartree): 0.124122
Internal energy at 0 K (Hartree): -437.811285
Internal energy at 298.15 K (Hartree): -437.803739
Enthalpy at 298.15 K (Hartree): -437.802795
Free energy at 298.15 K (Hartree): -437.842666
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1578.638824007
Atomization energy at 298.15 K (kcal/mol): -1588.1242500511
Atomization enthalpy at 298.15 K (kcal/mol): -1597.014170054
Atomization free energy at 298.15 K (kcal/mol): -1468.5680978261