Molecule SMILES: c1coc(c1N)C=O
Rotational constants A, B, C (GHz): 3.44261, 1.95199, 1.24691
Dipole moment mu (Debye): 5.5225
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 893.2122
Zero-point vibrational energy (Hartree): 0.096323
Internal energy at 0 K (Hartree): -398.636178
Internal energy at 298.15 K (Hartree): -398.629228
Enthalpy at 298.15 K (Hartree): -398.628284
Free energy at 298.15 K (Hartree): -398.667284
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1372.948276406
Atomization energy at 298.15 K (kcal/mol): -1380.141412073
Atomization enthalpy at 298.15 K (kcal/mol): -1387.25297157
Atomization free energy at 298.15 K (kcal/mol): -1285.203065427