Molecule SMILES: N=C1COC(O1)C=O
Rotational constants A, B, C (GHz): 4.8291, 1.44989, 1.23602
Dipole moment mu (Debye): 1.0086
Isotropic polarizability alpha (Bohr^3): 56.57
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 929.8581
Zero-point vibrational energy (Hartree): 0.094657
Internal energy at 0 K (Hartree): -435.74531
Internal energy at 298.15 K (Hartree): -435.738037
Enthalpy at 298.15 K (Hartree): -435.737093
Free energy at 298.15 K (Hartree): -435.778022
Heat capacity at 298.15 K (cal/mol K): 24.934
Atomization energy at 0 K (kcal/mol): -1304.7537358311
Atomization energy at 298.15 K (kcal/mol): -1311.743558582
Atomization enthalpy at 298.15 K (kcal/mol): -1318.855118079
Atomization free energy at 298.15 K (kcal/mol): -1217.760280634