Molecule SMILES: COC(CC=O)C1CO1
Rotational constants A, B, C (GHz): 2.19738, 1.05625, 0.76651
Dipole moment mu (Debye): 4.312
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1473.4675
Zero-point vibrational energy (Hartree): 0.155423
Internal energy at 0 K (Hartree): -460.130512
Internal energy at 298.15 K (Hartree): -460.120325
Enthalpy at 298.15 K (Hartree): -460.119381
Free energy at 298.15 K (Hartree): -460.167324
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1790.5423382171
Atomization energy at 298.15 K (kcal/mol): -1801.0361712241
Atomization enthalpy at 298.15 K (kcal/mol): -1811.705079242
Atomization free energy at 298.15 K (kcal/mol): -1663.8752540041