Molecule SMILES: N=COC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.29114, 1.21314, 0.97679
Dipole moment mu (Debye): 3.7673
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1157.8014
Zero-point vibrational energy (Hartree): 0.099446
Internal energy at 0 K (Hartree): -473.797626
Internal energy at 298.15 K (Hartree): -473.78971
Enthalpy at 298.15 K (Hartree): -473.788766
Free energy at 298.15 K (Hartree): -473.831361
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1433.734445727
Atomization energy at 298.15 K (kcal/mol): -1441.2099604441
Atomization enthalpy at 298.15 K (kcal/mol): -1448.913888437
Atomization free energy at 298.15 K (kcal/mol): -1338.255813832