Molecule SMILES: CC12OC(C1O)C2CO
Rotational constants A, B, C (GHz): 2.66674, 1.24659, 1.12971
Dipole moment mu (Debye): 2.6647
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1171.4476
Zero-point vibrational energy (Hartree): 0.157453
Internal energy at 0 K (Hartree): -460.089375
Internal energy at 298.15 K (Hartree): -460.080316
Enthalpy at 298.15 K (Hartree): -460.079371
Free energy at 298.15 K (Hartree): -460.123139
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1764.7285004841
Atomization energy at 298.15 K (kcal/mol): -1775.9301636431
Atomization enthalpy at 298.15 K (kcal/mol): -1786.598444152
Atomization free energy at 298.15 K (kcal/mol): -1636.148768839