Molecule SMILES: COCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.57157, 1.16056, 0.90731
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1336.0496
Zero-point vibrational energy (Hartree): 0.156793
Internal energy at 0 K (Hartree): -460.097169
Internal energy at 298.15 K (Hartree): -460.087726
Enthalpy at 298.15 K (Hartree): -460.086782
Free energy at 298.15 K (Hartree): -460.132357
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1769.6193056301
Atomization energy at 298.15 K (kcal/mol): -1780.580005333
Atomization enthalpy at 298.15 K (kcal/mol): -1791.248913351
Atomization free energy at 298.15 K (kcal/mol): -1641.933146801