Molecule SMILES: CCC1(O)C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.02913, 1.314, 1.12238
Dipole moment mu (Debye): 2.4638
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1284.5325
Zero-point vibrational energy (Hartree): 0.201297
Internal energy at 0 K (Hartree): -425.41168
Internal energy at 298.15 K (Hartree): -425.400262
Enthalpy at 298.15 K (Hartree): -425.399318
Free energy at 298.15 K (Hartree): -425.447286
Heat capacity at 298.15 K (cal/mol K): 42.304
Atomization energy at 0 K (kcal/mol): -2102.9684016641
Atomization energy at 298.15 K (kcal/mol): -2116.244609577
Atomization enthalpy at 298.15 K (kcal/mol): -2129.285501615
Atomization free energy at 298.15 K (kcal/mol): -1949.058641725