Molecule SMILES: CCC1(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.53353, 1.62469, 1.45574
Dipole moment mu (Debye): 1.2055
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1024.0558
Zero-point vibrational energy (Hartree): 0.174239
Internal energy at 0 K (Hartree): -386.124543
Internal energy at 298.15 K (Hartree): -386.114781
Enthalpy at 298.15 K (Hartree): -386.113837
Free energy at 298.15 K (Hartree): -386.158515
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1826.9780207931
Atomization energy at 298.15 K (kcal/mol): -1838.627097869
Atomization enthalpy at 298.15 K (kcal/mol): -1849.889629401
Atomization free energy at 298.15 K (kcal/mol): -1694.540991325