Molecule SMILES: CC1(O)CC2COC1O2
Rotational constants A, B, C (GHz): 2.77964, 1.67589, 1.49588
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 967.62
Zero-point vibrational energy (Hartree): 0.160071
Internal energy at 0 K (Hartree): -460.171282
Internal energy at 298.15 K (Hartree): -460.163478
Enthalpy at 298.15 K (Hartree): -460.162534
Free energy at 298.15 K (Hartree): -460.203074
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1816.1258801471
Atomization energy at 298.15 K (kcal/mol): -1828.1150671011
Atomization enthalpy at 298.15 K (kcal/mol): -1838.783975119
Atomization free energy at 298.15 K (kcal/mol): -1686.3087007541