Molecule SMILES: COCC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.27386, 1.11446, 0.9943
Dipole moment mu (Debye): 1.3316
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1347.9644
Zero-point vibrational energy (Hartree): 0.179398
Internal energy at 0 K (Hartree): -461.322411
Internal energy at 298.15 K (Hartree): -461.311815
Enthalpy at 298.15 K (Hartree): -461.31087
Free energy at 298.15 K (Hartree): -461.358065
Heat capacity at 298.15 K (cal/mol K): 38.369
Atomization energy at 0 K (kcal/mol): -1910.6180678941
Atomization energy at 298.15 K (kcal/mol): -1922.6323552081
Atomization enthalpy at 298.15 K (kcal/mol): -1934.4866277271
Atomization free energy at 298.15 K (kcal/mol): -1769.8533664871