Molecule SMILES: CC(O)C1CC1C(C)O
Rotational constants A, B, C (GHz): 2.7101, 0.99186, 0.90544
Dipole moment mu (Debye): 2.4946
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1453.4789
Zero-point vibrational energy (Hartree): 0.203434
Internal energy at 0 K (Hartree): -425.413359
Internal energy at 298.15 K (Hartree): -425.402611
Enthalpy at 298.15 K (Hartree): -425.401667
Free energy at 298.15 K (Hartree): -425.449144
Heat capacity at 298.15 K (cal/mol K): 40.173
Atomization energy at 0 K (kcal/mol): -2104.0219892751
Atomization energy at 298.15 K (kcal/mol): -2117.718628218
Atomization enthalpy at 298.15 K (kcal/mol): -2130.759520256
Atomization free energy at 298.15 K (kcal/mol): -1950.224553447