Molecule SMILES: COCC1(C)CC(O)C1
Rotational constants A, B, C (GHz): 3.24187, 0.85156, 0.78182
Dipole moment mu (Debye): 2.1658
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1575.2611
Zero-point vibrational energy (Hartree): 0.203508
Internal energy at 0 K (Hartree): -425.405946
Internal energy at 298.15 K (Hartree): -425.395507
Enthalpy at 298.15 K (Hartree): -425.394563
Free energy at 298.15 K (Hartree): -425.441477
Heat capacity at 298.15 K (cal/mol K): 38.594
Atomization energy at 0 K (kcal/mol): -2099.370265058
Atomization energy at 298.15 K (kcal/mol): -2113.260804282
Atomization enthalpy at 298.15 K (kcal/mol): -2126.30169632
Atomization free energy at 298.15 K (kcal/mol): -1945.413441944