Molecule SMILES: COCC12CN1CC2O
Rotational constants A, B, C (GHz): 2.92501, 1.10135, 0.93087
Dipole moment mu (Debye): 2.157
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1335.726
Zero-point vibrational energy (Hartree): 0.169715
Internal energy at 0 K (Hartree): -440.219254
Internal energy at 298.15 K (Hartree): -440.209816
Enthalpy at 298.15 K (Hartree): -440.208872
Free energy at 298.15 K (Hartree): -440.254257
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1833.9578034
Atomization energy at 298.15 K (kcal/mol): -1845.810193392
Atomization enthalpy at 298.15 K (kcal/mol): -1857.072097415
Atomization free energy at 298.15 K (kcal/mol): -1699.417991273