Molecule SMILES: CC12OC1C=CNC2=O
Rotational constants A, B, C (GHz): 2.44858, 2.00745, 1.24923
Dipole moment mu (Debye): 3.222
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 983.5013
Zero-point vibrational energy (Hartree): 0.125199
Internal energy at 0 K (Hartree): -437.920638
Internal energy at 298.15 K (Hartree): -437.913019
Enthalpy at 298.15 K (Hartree): -437.912075
Free energy at 298.15 K (Hartree): -437.952485
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1647.2588156841
Atomization energy at 298.15 K (kcal/mol): -1656.6984335711
Atomization enthalpy at 298.15 K (kcal/mol): -1665.588353574
Atomization free energy at 298.15 K (kcal/mol): -1537.4805086971