Molecule SMILES: CC12COC(O1)C(O)C2
Rotational constants A, B, C (GHz): 2.64097, 1.67162, 1.32308
Dipole moment mu (Debye): 1.1598
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1022.9823
Zero-point vibrational energy (Hartree): 0.160089
Internal energy at 0 K (Hartree): -460.174312
Internal energy at 298.15 K (Hartree): -460.166383
Enthalpy at 298.15 K (Hartree): -460.165439
Free energy at 298.15 K (Hartree): -460.206348
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1818.0272324171
Atomization energy at 298.15 K (kcal/mol): -1829.9379807461
Atomization enthalpy at 298.15 K (kcal/mol): -1840.6068887641
Atomization free energy at 298.15 K (kcal/mol): -1688.36316522