Molecule SMILES: CC1CC(O)CC(C)O1
Rotational constants A, B, C (GHz): 1.77878, 1.55877, 0.88587
Dipole moment mu (Debye): 1.6427
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1374.4281
Zero-point vibrational energy (Hartree): 0.205317
Internal energy at 0 K (Hartree): -425.451335
Internal energy at 298.15 K (Hartree): -425.441669
Enthalpy at 298.15 K (Hartree): -425.440725
Free energy at 298.15 K (Hartree): -425.485178
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -2127.852271059
Atomization energy at 298.15 K (kcal/mol): -2142.22787474
Atomization enthalpy at 298.15 K (kcal/mol): -2155.268766778
Atomization free energy at 298.15 K (kcal/mol): -1972.836212753