Molecule SMILES: CC1(O)CN=COC1=O
Rotational constants A, B, C (GHz): 2.3445, 1.84185, 1.34406
Dipole moment mu (Debye): 1.4328
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 969.9777
Zero-point vibrational energy (Hartree): 0.12369
Internal energy at 0 K (Hartree): -475.06711
Internal energy at 298.15 K (Hartree): -475.058916
Enthalpy at 298.15 K (Hartree): -475.057972
Free energy at 298.15 K (Hartree): -475.099583
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1602.4954611691
Atomization energy at 298.15 K (kcal/mol): -1611.5736338721
Atomization enthalpy at 298.15 K (kcal/mol): -1620.4635538751
Atomization free energy at 298.15 K (kcal/mol): -1492.853951144