Molecule SMILES: O=C1NC=CC2OC12
Rotational constants A, B, C (GHz): 3.55673, 2.41197, 1.587
Dipole moment mu (Debye): 3.5319
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 757.2199
Zero-point vibrational energy (Hartree): 0.097699
Internal energy at 0 K (Hartree): -398.62208
Internal energy at 298.15 K (Hartree): -398.616035
Enthalpy at 298.15 K (Hartree): -398.615091
Free energy at 298.15 K (Hartree): -398.652197
Heat capacity at 298.15 K (cal/mol K): 23.451
Atomization energy at 0 K (kcal/mol): -1364.101654524
Atomization energy at 298.15 K (kcal/mol): -1371.862685836
Atomization enthalpy at 298.15 K (kcal/mol): -1378.974245333
Atomization free energy at 298.15 K (kcal/mol): -1275.735837144