Molecule SMILES: CC1(CC(O)C1)C1CO1
Rotational constants A, B, C (GHz): 2.57318, 1.25235, 1.01914
Dipole moment mu (Debye): 3.1189
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1249.3893
Zero-point vibrational energy (Hartree): 0.181066
Internal energy at 0 K (Hartree): -424.19167
Internal energy at 298.15 K (Hartree): -424.182425
Enthalpy at 298.15 K (Hartree): -424.181481
Free energy at 298.15 K (Hartree): -424.225482
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1965.2527664881
Atomization energy at 298.15 K (kcal/mol): -1978.1154459701
Atomization enthalpy at 298.15 K (kcal/mol): -1989.9703459981
Atomization free energy at 298.15 K (kcal/mol): -1823.588217175