Molecule SMILES: COC1(CC1(C)O)C=O
Rotational constants A, B, C (GHz): 2.32496, 1.40718, 1.05921
Dipole moment mu (Debye): 2.4556
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1195.2124
Zero-point vibrational energy (Hartree): 0.154948
Internal energy at 0 K (Hartree): -460.145466
Internal energy at 298.15 K (Hartree): -460.135399
Enthalpy at 298.15 K (Hartree): -460.134455
Free energy at 298.15 K (Hartree): -460.179929
Heat capacity at 298.15 K (cal/mol K): 36.858
Atomization energy at 0 K (kcal/mol): -1799.9261078031
Atomization energy at 298.15 K (kcal/mol): -1810.4952418901
Atomization enthalpy at 298.15 K (kcal/mol): -1821.1641499081
Atomization free energy at 298.15 K (kcal/mol): -1671.7850049491