Molecule SMILES: O=C1OC2C3NC=C1C23
Rotational constants A, B, C (GHz): 3.48721, 1.87383, 1.49899
Dipole moment mu (Debye): 5.5092
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 842.6568
Zero-point vibrational energy (Hartree): 0.103056
Internal energy at 0 K (Hartree): -436.647829
Internal energy at 298.15 K (Hartree): -436.641541
Enthalpy at 298.15 K (Hartree): -436.640596
Free energy at 298.15 K (Hartree): -436.678385
Heat capacity at 298.15 K (cal/mol K): 25.068
Atomization energy at 0 K (kcal/mol): -1476.4113328171
Atomization energy at 298.15 K (kcal/mol): -1484.909059695
Atomization enthalpy at 298.15 K (kcal/mol): -1492.612360179
Atomization free energy at 298.15 K (kcal/mol): -1379.193873483