Molecule SMILES: c1coc(c1N)CO
Rotational constants A, B, C (GHz): 3.38173, 1.89759, 1.27908
Dipole moment mu (Debye): 1.902
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 914.1869
Zero-point vibrational energy (Hartree): 0.120215
Internal energy at 0 K (Hartree): -399.814512
Internal energy at 298.15 K (Hartree): -399.807012
Enthalpy at 298.15 K (Hartree): -399.806068
Free energy at 298.15 K (Hartree): -399.846293
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1484.511846498
Atomization energy at 298.15 K (kcal/mol): -1493.136957703
Atomization enthalpy at 298.15 K (kcal/mol): -1501.43450921
Atomization free energy at 298.15 K (kcal/mol): -1383.819242322