Molecule SMILES: N=C1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 6.5834, 1.30087, 1.09368
Dipole moment mu (Debye): 0.3271
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 993.7998
Zero-point vibrational energy (Hartree): 0.096101
Internal energy at 0 K (Hartree): -398.632143
Internal energy at 298.15 K (Hartree): -398.625328
Enthalpy at 298.15 K (Hartree): -398.624384
Free energy at 298.15 K (Hartree): -398.663482
Heat capacity at 298.15 K (cal/mol K): 24.445
Atomization energy at 0 K (kcal/mol): -1370.416277591
Atomization energy at 298.15 K (kcal/mol): -1377.694126973
Atomization enthalpy at 298.15 K (kcal/mol): -1384.80568647
Atomization free energy at 298.15 K (kcal/mol): -1282.817276209