Molecule SMILES: CC1(CO)C(O)C1CO
Rotational constants A, B, C (GHz): 3.06687, 0.96979, 0.92616
Dipole moment mu (Debye): 3.7606
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1368.5839
Zero-point vibrational energy (Hartree): 0.180622
Internal energy at 0 K (Hartree): -461.331476
Internal energy at 298.15 K (Hartree): -461.321072
Enthalpy at 298.15 K (Hartree): -461.320128
Free energy at 298.15 K (Hartree): -461.36652
Heat capacity at 298.15 K (cal/mol K): 38.414
Atomization energy at 0 K (kcal/mol): -1916.3064369791
Atomization energy at 298.15 K (kcal/mol): -1928.441206021
Atomization enthalpy at 298.15 K (kcal/mol): -1940.296106049
Atomization free energy at 298.15 K (kcal/mol): -1775.158955082