Molecule SMILES: COCC(O)C1CO1
Rotational constants A, B, C (GHz): 4.02225, 1.15585, 1.00183
Dipole moment mu (Debye): 1.138
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1202.2153
Zero-point vibrational energy (Hartree): 0.152106
Internal energy at 0 K (Hartree): -422.035392
Internal energy at 298.15 K (Hartree): -422.026542
Enthalpy at 298.15 K (Hartree): -422.025598
Free energy at 298.15 K (Hartree): -422.069377
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1634.7017330851
Atomization energy at 298.15 K (kcal/mol): -1645.145365372
Atomization enthalpy at 298.15 K (kcal/mol): -1655.221904894
Atomization free energy at 298.15 K (kcal/mol): -1515.387799334