Molecule SMILES: CC12COC1CN=CO2
Rotational constants A, B, C (GHz): 2.44744, 1.82451, 1.44077
Dipole moment mu (Debye): 2.7224
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 976.9285
Zero-point vibrational energy (Hartree): 0.14845
Internal energy at 0 K (Hartree): -439.081637
Internal energy at 298.15 K (Hartree): -439.073786
Enthalpy at 298.15 K (Hartree): -439.072842
Free energy at 298.15 K (Hartree): -439.11438
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1747.9445172611
Atomization energy at 298.15 K (kcal/mol): -1759.015658548
Atomization enthalpy at 298.15 K (kcal/mol): -1769.091570561
Atomization free energy at 298.15 K (kcal/mol): -1625.357496566