Molecule SMILES: CC1N=COC1C1CO1
Rotational constants A, B, C (GHz): 2.65429, 1.59947, 1.22214
Dipole moment mu (Debye): 2.6643
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1054.9826
Zero-point vibrational energy (Hartree): 0.148258
Internal energy at 0 K (Hartree): -439.074203
Internal energy at 298.15 K (Hartree): -439.066088
Enthalpy at 298.15 K (Hartree): -439.065144
Free energy at 298.15 K (Hartree): -439.107406
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1743.2796153551
Atomization energy at 298.15 K (kcal/mol): -1754.185094266
Atomization enthalpy at 298.15 K (kcal/mol): -1764.261006279
Atomization free energy at 298.15 K (kcal/mol): -1620.9812488