Molecule SMILES: CC12CN=COC1CO2
Rotational constants A, B, C (GHz): 2.57289, 1.77996, 1.4178
Dipole moment mu (Debye): 2.3575
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 977.6535
Zero-point vibrational energy (Hartree): 0.14852
Internal energy at 0 K (Hartree): -439.080898
Internal energy at 298.15 K (Hartree): -439.073053
Enthalpy at 298.15 K (Hartree): -439.072109
Free energy at 298.15 K (Hartree): -439.113517
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1747.48078811
Atomization energy at 298.15 K (kcal/mol): -1758.5556944511
Atomization enthalpy at 298.15 K (kcal/mol): -1768.631606464
Atomization free energy at 298.15 K (kcal/mol): -1624.815956299