Molecule SMILES: CC12CN=COCC1O2
Rotational constants A, B, C (GHz): 2.89598, 1.61205, 1.2132
Dipole moment mu (Debye): 3.0583
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1047.9725
Zero-point vibrational energy (Hartree): 0.147903
Internal energy at 0 K (Hartree): -439.069457
Internal energy at 298.15 K (Hartree): -439.061268
Enthalpy at 298.15 K (Hartree): -439.060324
Free energy at 298.15 K (Hartree): -439.102194
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1740.301457641
Atomization energy at 298.15 K (kcal/mol): -1751.160500886
Atomization enthalpy at 298.15 K (kcal/mol): -1761.236412899
Atomization free energy at 298.15 K (kcal/mol): -1617.710671892