Molecule SMILES: CC1COCC(C)(O)C1
Rotational constants A, B, C (GHz): 2.39846, 1.3092, 1.07134
Dipole moment mu (Debye): 0.5675
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1260.8937
Zero-point vibrational energy (Hartree): 0.205425
Internal energy at 0 K (Hartree): -425.444762
Internal energy at 298.15 K (Hartree): -425.435211
Enthalpy at 298.15 K (Hartree): -425.434267
Free energy at 298.15 K (Hartree): -425.478201
Heat capacity at 298.15 K (cal/mol K): 37.541
Atomization energy at 0 K (kcal/mol): -2123.7276544021
Atomization energy at 298.15 K (kcal/mol): -2138.175421618
Atomization enthalpy at 298.15 K (kcal/mol): -2151.216313656
Atomization free energy at 298.15 K (kcal/mol): -1968.45808246