Molecule SMILES: CC12OC3C(C1O)C23O
Rotational constants A, B, C (GHz): 2.47855, 1.6967, 1.42153
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 977.3946
Zero-point vibrational energy (Hartree): 0.134457
Internal energy at 0 K (Hartree): -458.894952
Internal energy at 298.15 K (Hartree): -458.886868
Enthalpy at 298.15 K (Hartree): -458.885924
Free energy at 298.15 K (Hartree): -458.92704
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1643.0689380911
Atomization energy at 298.15 K (kcal/mol): -1653.1053170371
Atomization enthalpy at 298.15 K (kcal/mol): -1662.588233045
Atomization free energy at 298.15 K (kcal/mol): -1526.808463134