Molecule SMILES: CC1OC1C(O)C1CO1
Rotational constants A, B, C (GHz): 3.64266, 0.94821, 0.86503
Dipole moment mu (Debye): 1.0465
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1389.8671
Zero-point vibrational energy (Hartree): 0.15733
Internal energy at 0 K (Hartree): -460.114267
Internal energy at 298.15 K (Hartree): -460.105017
Enthalpy at 298.15 K (Hartree): -460.104072
Free energy at 298.15 K (Hartree): -460.149013
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -1780.3484545121
Atomization energy at 298.15 K (kcal/mol): -1791.430263452
Atomization enthalpy at 298.15 K (kcal/mol): -1802.098543961
Atomization free energy at 298.15 K (kcal/mol): -1652.384936705