Molecule SMILES: CC(CO)C(O)CCO
Rotational constants A, B, C (GHz): 3.63297, 0.65054, 0.62633
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1859.5976
Zero-point vibrational energy (Hartree): 0.20269
Internal energy at 0 K (Hartree): -462.550071
Internal energy at 298.15 K (Hartree): -462.538341
Enthalpy at 298.15 K (Hartree): -462.537397
Free energy at 298.15 K (Hartree): -462.587455
Heat capacity at 298.15 K (cal/mol K): 41.546
Atomization energy at 0 K (kcal/mol): -2053.1341469201
Atomization energy at 298.15 K (kcal/mol): -2066.213944516
Atomization enthalpy at 298.15 K (kcal/mol): -2079.254836554
Atomization free energy at 298.15 K (kcal/mol): -1900.084074311