Molecule SMILES: CCC1(O)C(O)C1CO
Rotational constants A, B, C (GHz): 2.55586, 1.07987, 1.00458
Dipole moment mu (Debye): 1.1718
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1322.5732
Zero-point vibrational energy (Hartree): 0.180552
Internal energy at 0 K (Hartree): -461.336259
Internal energy at 298.15 K (Hartree): -461.325971
Enthalpy at 298.15 K (Hartree): -461.325027
Free energy at 298.15 K (Hartree): -461.371408
Heat capacity at 298.15 K (cal/mol K): 38.442
Atomization energy at 0 K (kcal/mol): -1919.3078125261
Atomization energy at 298.15 K (kcal/mol): -1931.5153726121
Atomization enthalpy at 298.15 K (kcal/mol): -1943.37027264
Atomization free energy at 298.15 K (kcal/mol): -1778.226219074