Molecule SMILES: CCC1(C)C(O)C1CO
Rotational constants A, B, C (GHz): 2.08573, 1.22251, 1.11707
Dipole moment mu (Debye): 2.599
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1299.9242
Zero-point vibrational energy (Hartree): 0.203925
Internal energy at 0 K (Hartree): -425.406913
Internal energy at 298.15 K (Hartree): -425.396154
Enthalpy at 298.15 K (Hartree): -425.39521
Free energy at 298.15 K (Hartree): -425.442985
Heat capacity at 298.15 K (cal/mol K): 39.807
Atomization energy at 0 K (kcal/mol): -2099.977066261
Atomization energy at 298.15 K (kcal/mol): -2113.6668026051
Atomization enthalpy at 298.15 K (kcal/mol): -2126.7076946431
Atomization free energy at 298.15 K (kcal/mol): -1946.3597255161