Molecule SMILES: N=C1OCOCC1C=O
Rotational constants A, B, C (GHz): 2.21204, 1.73387, 1.12841
Dipole moment mu (Debye): 2.6418
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1063.0485
Zero-point vibrational energy (Hartree): 0.124819
Internal energy at 0 K (Hartree): -475.035866
Internal energy at 298.15 K (Hartree): -475.027882
Enthalpy at 298.15 K (Hartree): -475.026938
Free energy at 298.15 K (Hartree): -475.069291
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1582.889569973
Atomization energy at 298.15 K (kcal/mol): -1592.099519566
Atomization enthalpy at 298.15 K (kcal/mol): -1600.989439569
Atomization free energy at 298.15 K (kcal/mol): -1473.845448516