Molecule SMILES: OC1C2COC1C21CN1
Rotational constants A, B, C (GHz): 3.30337, 1.48713, 1.30961
Dipole moment mu (Debye): 2.0941
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1006.9832
Zero-point vibrational energy (Hartree): 0.149571
Internal energy at 0 K (Hartree): -439.021105
Internal energy at 298.15 K (Hartree): -439.013883
Enthalpy at 298.15 K (Hartree): -439.012939
Free energy at 298.15 K (Hartree): -439.05242
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1709.9601424731
Atomization energy at 298.15 K (kcal/mol): -1721.4259869211
Atomization enthalpy at 298.15 K (kcal/mol): -1731.501898934
Atomization free energy at 298.15 K (kcal/mol): -1586.477038926