Molecule SMILES: CC1(CO)CC(CO)O1
Rotational constants A, B, C (GHz): 2.95275, 0.98218, 0.91872
Dipole moment mu (Debye): 2.1663
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1380.8674
Zero-point vibrational energy (Hartree): 0.181123
Internal energy at 0 K (Hartree): -461.346282
Internal energy at 298.15 K (Hartree): -461.336464
Enthalpy at 298.15 K (Hartree): -461.335519
Free energy at 298.15 K (Hartree): -461.381257
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1925.5973352331
Atomization energy at 298.15 K (kcal/mol): -1938.0998245491
Atomization enthalpy at 298.15 K (kcal/mol): -1949.954097068
Atomization free energy at 298.15 K (kcal/mol): -1784.4065552151