Molecule SMILES: c1cnoc1COC=O
Rotational constants A, B, C (GHz): 4.40248, 0.92181, 0.8245
Dipole moment mu (Debye): 4.8105
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1324.7464
Zero-point vibrational energy (Hartree): 0.100689
Internal energy at 0 K (Hartree): -473.829921
Internal energy at 298.15 K (Hartree): -473.822048
Enthalpy at 298.15 K (Hartree): -473.821104
Free energy at 298.15 K (Hartree): -473.864315
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1453.9998488821
Atomization energy at 298.15 K (kcal/mol): -1461.502346486
Atomization enthalpy at 298.15 K (kcal/mol): -1469.206274479
Atomization free energy at 298.15 K (kcal/mol): -1358.934745418