Molecule SMILES: C1CN=COC(=O)C=C1
Rotational constants A, B, C (GHz): 2.48609, 1.71357, 1.20577
Dipole moment mu (Debye): 3.0617
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1025.0244
Zero-point vibrational energy (Hartree): 0.125437
Internal energy at 0 K (Hartree): -437.91442
Internal energy at 298.15 K (Hartree): -437.906851
Enthalpy at 298.15 K (Hartree): -437.905906
Free energy at 298.15 K (Hartree): -437.946795
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1643.356964722
Atomization energy at 298.15 K (kcal/mol): -1652.827958059
Atomization enthalpy at 298.15 K (kcal/mol): -1661.717250553
Atomization free energy at 298.15 K (kcal/mol): -1533.909982487