Molecule SMILES: CN=c1oc(no1)C=O
Rotational constants A, B, C (GHz): 7.04708, 0.89436, 0.79755
Dipole moment mu (Debye): 1.6785
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1345.5145
Zero-point vibrational energy (Hartree): 0.08687
Internal energy at 0 K (Hartree): -489.858506
Internal energy at 298.15 K (Hartree): -489.850111
Enthalpy at 298.15 K (Hartree): -489.849167
Free energy at 298.15 K (Hartree): -489.892847
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1323.333022303
Atomization energy at 298.15 K (kcal/mol): -1329.6187799561
Atomization enthalpy at 298.15 K (kcal/mol): -1336.7297119441
Atomization free energy at 298.15 K (kcal/mol): -1234.612034829