Molecule SMILES: OC1C(OC1=N)C=O
Rotational constants A, B, C (GHz): 3.89298, 1.484, 1.1578
Dipole moment mu (Debye): 1.5238
Isotropic polarizability alpha (Bohr^3): 56.92
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 967.151
Zero-point vibrational energy (Hartree): 0.093149
Internal energy at 0 K (Hartree): -435.724916
Internal energy at 298.15 K (Hartree): -435.716977
Enthalpy at 298.15 K (Hartree): -435.716033
Free energy at 298.15 K (Hartree): -435.758199
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1291.9563172851
Atomization energy at 298.15 K (kcal/mol): -1298.528219042
Atomization enthalpy at 298.15 K (kcal/mol): -1305.639778539
Atomization free energy at 298.15 K (kcal/mol): -1205.321169727