Molecule SMILES: CC1C=CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.22963, 1.29573, 0.98137
Dipole moment mu (Debye): 3.4683
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1171.8398
Zero-point vibrational energy (Hartree): 0.124254
Internal energy at 0 K (Hartree): -437.959034
Internal energy at 298.15 K (Hartree): -437.950811
Enthalpy at 298.15 K (Hartree): -437.949867
Free energy at 298.15 K (Hartree): -437.992111
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1671.352651248
Atomization energy at 298.15 K (kcal/mol): -1680.413253699
Atomization enthalpy at 298.15 K (kcal/mol): -1689.303173702
Atomization free energy at 298.15 K (kcal/mol): -1562.3461803311