Molecule SMILES: CC1(C)C(O)C1C1CC1
Rotational constants A, B, C (GHz): 2.30116, 1.16949, 1.00622
Dipole moment mu (Debye): 1.3548
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1355.3287
Zero-point vibrational energy (Hartree): 0.203741
Internal energy at 0 K (Hartree): -388.264197
Internal energy at 298.15 K (Hartree): -388.253882
Enthalpy at 298.15 K (Hartree): -388.252938
Free energy at 298.15 K (Hartree): -388.299453
Heat capacity at 298.15 K (cal/mol K): 38.815
Atomization energy at 0 K (kcal/mol): -2147.0973445801
Atomization energy at 298.15 K (kcal/mol): -2161.066322429
Atomization enthalpy at 298.15 K (kcal/mol): -2174.107214467
Atomization free energy at 298.15 K (kcal/mol): -1993.2239801631