Molecule SMILES: CC1COCC1(C)CO
Rotational constants A, B, C (GHz): 2.18774, 1.39923, 1.09397
Dipole moment mu (Debye): 1.0675
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1237.6415
Zero-point vibrational energy (Hartree): 0.205534
Internal energy at 0 K (Hartree): -425.429965
Internal energy at 298.15 K (Hartree): -425.42006
Enthalpy at 298.15 K (Hartree): -425.419116
Free energy at 298.15 K (Hartree): -425.464546
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -2114.4424037291
Atomization energy at 298.15 K (kcal/mol): -2128.668032759
Atomization enthalpy at 298.15 K (kcal/mol): -2141.708924797
Atomization free energy at 298.15 K (kcal/mol): -1959.889447065