Molecule SMILES: CC1(O)COCC11CN1
Rotational constants A, B, C (GHz): 2.1018, 1.83755, 1.35833
Dipole moment mu (Debye): 2.9488
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1040.7641
Zero-point vibrational energy (Hartree): 0.170749
Internal energy at 0 K (Hartree): -440.259401
Internal energy at 298.15 K (Hartree): -440.250458
Enthalpy at 298.15 K (Hartree): -440.249514
Free energy at 298.15 K (Hartree): -440.292747
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1859.1504072231
Atomization energy at 298.15 K (kcal/mol): -1871.31341417
Atomization enthalpy at 298.15 K (kcal/mol): -1882.575318193
Atomization free energy at 298.15 K (kcal/mol): -1723.570812683