Molecule SMILES: CCC1(O)CC1(C)CO
Rotational constants A, B, C (GHz): 3.08256, 0.99516, 0.87652
Dipole moment mu (Debye): 2.7276
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1438.6468
Zero-point vibrational energy (Hartree): 0.202849
Internal energy at 0 K (Hartree): -425.412927
Internal energy at 298.15 K (Hartree): -425.40199
Enthalpy at 298.15 K (Hartree): -425.401046
Free energy at 298.15 K (Hartree): -425.448316
Heat capacity at 298.15 K (cal/mol K): 40.956
Atomization energy at 0 K (kcal/mol): -2103.7509053871
Atomization energy at 298.15 K (kcal/mol): -2117.3289451291
Atomization enthalpy at 298.15 K (kcal/mol): -2130.369837167
Atomization free energy at 298.15 K (kcal/mol): -1949.704975995