Molecule SMILES: O=C1NC=C2COC12
Rotational constants A, B, C (GHz): 4.17766, 2.13168, 1.51351
Dipole moment mu (Debye): 4.0355
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 778.1887
Zero-point vibrational energy (Hartree): 0.097112
Internal energy at 0 K (Hartree): -398.577094
Internal energy at 298.15 K (Hartree): -398.570933
Enthalpy at 298.15 K (Hartree): -398.569989
Free energy at 298.15 K (Hartree): -398.6074
Heat capacity at 298.15 K (cal/mol K): 23.349
Atomization energy at 0 K (kcal/mol): -1335.87253465
Atomization energy at 298.15 K (kcal/mol): -1343.5607749181
Atomization enthalpy at 298.15 K (kcal/mol): -1350.672334415
Atomization free energy at 298.15 K (kcal/mol): -1247.625316471