Molecule SMILES: OC12C3C1C1(O)C3NC21
Rotational constants A, B, C (GHz): 3.01262, 1.72142, 1.51781
Dipole moment mu (Debye): 1.885
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 901.9509
Zero-point vibrational energy (Hartree): 0.124318
Internal energy at 0 K (Hartree): -437.777402
Internal energy at 298.15 K (Hartree): -437.770386
Enthalpy at 298.15 K (Hartree): -437.769442
Free energy at 298.15 K (Hartree): -437.808262
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1557.3769365601
Atomization energy at 298.15 K (kcal/mol): -1567.194942374
Atomization enthalpy at 298.15 K (kcal/mol): -1576.084862377
Atomization free energy at 298.15 K (kcal/mol): -1446.9792781901