Molecule SMILES: c1coc(c1C=O)N
Rotational constants A, B, C (GHz): 3.60163, 1.85523, 1.22562
Dipole moment mu (Debye): 4.3936
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 901.6032
Zero-point vibrational energy (Hartree): 0.096061
Internal energy at 0 K (Hartree): -398.641719
Internal energy at 298.15 K (Hartree): -398.634682
Enthalpy at 298.15 K (Hartree): -398.633738
Free energy at 298.15 K (Hartree): -398.672913
Heat capacity at 298.15 K (cal/mol K): 26.036
Atomization energy at 0 K (kcal/mol): -1376.4253037751
Atomization energy at 298.15 K (kcal/mol): -1383.563846159
Atomization enthalpy at 298.15 K (kcal/mol): -1390.675405656
Atomization free energy at 298.15 K (kcal/mol): -1288.735313588