Molecule SMILES: N=C1OCC2C1OC2=O
Rotational constants A, B, C (GHz): 3.40086, 1.4893, 1.20626
Dipole moment mu (Debye): 4.039
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 984.6817
Zero-point vibrational energy (Hartree): 0.1028
Internal energy at 0 K (Hartree): -473.856963
Internal energy at 298.15 K (Hartree): -473.850072
Enthalpy at 298.15 K (Hartree): -473.849128
Free energy at 298.15 K (Hartree): -473.888808
Heat capacity at 298.15 K (cal/mol K): 25.591
Atomization energy at 0 K (kcal/mol): -1470.9689472601
Atomization energy at 298.15 K (kcal/mol): -1479.087658702
Atomization enthalpy at 298.15 K (kcal/mol): -1486.791586695
Atomization free energy at 298.15 K (kcal/mol): -1374.304323355