Molecule SMILES: CC12CN=COC1C2O
Rotational constants A, B, C (GHz): 2.29128, 1.75695, 1.46761
Dipole moment mu (Debye): 2.2728
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 991.4715
Zero-point vibrational energy (Hartree): 0.147891
Internal energy at 0 K (Hartree): -439.07452
Internal energy at 298.15 K (Hartree): -439.066143
Enthalpy at 298.15 K (Hartree): -439.065199
Free energy at 298.15 K (Hartree): -439.107228
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1743.4785357081
Atomization energy at 298.15 K (kcal/mol): -1754.2196072611
Atomization enthalpy at 298.15 K (kcal/mol): -1764.295519274
Atomization free energy at 298.15 K (kcal/mol): -1620.869552198