Molecule SMILES: O=C1NC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.83727, 1.51712, 1.49097
Dipole moment mu (Debye): 3.5156
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 890.4132
Zero-point vibrational energy (Hartree): 0.100799
Internal energy at 0 K (Hartree): -436.550717
Internal energy at 298.15 K (Hartree): -436.544271
Enthalpy at 298.15 K (Hartree): -436.543327
Free energy at 298.15 K (Hartree): -436.581339
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1415.4726788091
Atomization energy at 298.15 K (kcal/mol): -1423.871259265
Atomization enthalpy at 298.15 K (kcal/mol): -1431.575187258
Atomization free energy at 298.15 K (kcal/mol): -1318.296635069