Molecule SMILES: N=C1OCC1OC=O
Rotational constants A, B, C (GHz): 4.33348, 1.38828, 1.11067
Dipole moment mu (Debye): 3.9306
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 994.7119
Zero-point vibrational energy (Hartree): 0.094661
Internal energy at 0 K (Hartree): -435.741903
Internal energy at 298.15 K (Hartree): -435.734436
Enthalpy at 298.15 K (Hartree): -435.733492
Free energy at 298.15 K (Hartree): -435.775016
Heat capacity at 298.15 K (cal/mol K): 25.265
Atomization energy at 0 K (kcal/mol): -1302.615812668
Atomization energy at 298.15 K (kcal/mol): -1309.483898673
Atomization enthalpy at 298.15 K (kcal/mol): -1316.59545817
Atomization free energy at 298.15 K (kcal/mol): -1215.87398858