Molecule SMILES: CCC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.45544, 1.73332, 1.48082
Dipole moment mu (Debye): 1.9968
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1001.2632
Zero-point vibrational energy (Hartree): 0.17487
Internal energy at 0 K (Hartree): -386.121034
Internal energy at 298.15 K (Hartree): -386.111588
Enthalpy at 298.15 K (Hartree): -386.110644
Free energy at 298.15 K (Hartree): -386.154478
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1824.7760917121
Atomization energy at 298.15 K (kcal/mol): -1836.623461632
Atomization enthalpy at 298.15 K (kcal/mol): -1847.885993164
Atomization free energy at 298.15 K (kcal/mol): -1692.007737492