Molecule SMILES: CC1OC11C=CNC1=O
Rotational constants A, B, C (GHz): 2.85421, 1.50873, 1.13019
Dipole moment mu (Debye): 3.9486
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1079.1522
Zero-point vibrational energy (Hartree): 0.123822
Internal energy at 0 K (Hartree): -437.910326
Internal energy at 298.15 K (Hartree): -437.902216
Enthalpy at 298.15 K (Hartree): -437.901272
Free energy at 298.15 K (Hartree): -437.942924
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1640.7879428761
Atomization energy at 298.15 K (kcal/mol): -1649.9194538441
Atomization enthalpy at 298.15 K (kcal/mol): -1658.809373847
Atomization free energy at 298.15 K (kcal/mol): -1531.480895148