Molecule SMILES: COC1C(C=O)C1(C)O
Rotational constants A, B, C (GHz): 1.661, 1.50929, 0.99999
Dipole moment mu (Debye): 2.0193
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1271.9995
Zero-point vibrational energy (Hartree): 0.155062
Internal energy at 0 K (Hartree): -460.142964
Internal energy at 298.15 K (Hartree): -460.132733
Enthalpy at 298.15 K (Hartree): -460.131789
Free energy at 298.15 K (Hartree): -460.178063
Heat capacity at 298.15 K (cal/mol K): 36.633
Atomization energy at 0 K (kcal/mol): -1798.3560802851
Atomization energy at 298.15 K (kcal/mol): -1808.822302896
Atomization enthalpy at 298.15 K (kcal/mol): -1819.4912109141
Atomization free energy at 298.15 K (kcal/mol): -1670.614073155