Molecule SMILES: c1coc(n1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.60902, 1.10061, 0.88845
Dipole moment mu (Debye): 5.3272
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.1129
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 1180.9254
Zero-point vibrational energy (Hartree): 0.077004
Internal energy at 0 K (Hartree): -472.657229
Internal energy at 298.15 K (Hartree): -472.64976
Enthalpy at 298.15 K (Hartree): -472.648816
Free energy at 298.15 K (Hartree): -472.690344
Heat capacity at 298.15 K (cal/mol K): 25.575
Atomization energy at 0 K (kcal/mol): -1345.976684568
Atomization energy at 298.15 K (kcal/mol): -1351.95559032
Atomization enthalpy at 298.15 K (kcal/mol): -1358.473526303
Atomization free energy at 298.15 K (kcal/mol): -1263.479958865