Molecule SMILES: c1coc(c1N)OC=O
Rotational constants A, B, C (GHz): 3.21147, 1.19035, 0.90811
Dipole moment mu (Debye): 3.9092
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1205.4819
Zero-point vibrational energy (Hartree): 0.100619
Internal energy at 0 K (Hartree): -473.855312
Internal energy at 298.15 K (Hartree): -473.847134
Enthalpy at 298.15 K (Hartree): -473.84619
Free energy at 298.15 K (Hartree): -473.888966
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1469.9329299011
Atomization energy at 298.15 K (kcal/mol): -1477.24403726
Atomization enthalpy at 298.15 K (kcal/mol): -1484.947965253
Atomization free energy at 298.15 K (kcal/mol): -1374.403469777