Molecule SMILES: CC12OC(C1O)C21CO1
Rotational constants A, B, C (GHz): 2.90184, 1.45044, 1.26911
Dipole moment mu (Debye): 2.0283
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1040.6573
Zero-point vibrational energy (Hartree): 0.133696
Internal energy at 0 K (Hartree): -458.864166
Internal energy at 298.15 K (Hartree): -458.856055
Enthalpy at 298.15 K (Hartree): -458.85511
Free energy at 298.15 K (Hartree): -458.896485
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1623.7504460171
Atomization energy at 298.15 K (kcal/mol): -1633.7698822201
Atomization enthalpy at 298.15 K (kcal/mol): -1643.2521707191
Atomization free energy at 298.15 K (kcal/mol): -1507.6349256391