Molecule SMILES: COCC(C)(O)C1CC1
Rotational constants A, B, C (GHz): 2.00586, 1.35066, 1.026
Dipole moment mu (Debye): 1.7988
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1305.985
Zero-point vibrational energy (Hartree): 0.202803
Internal energy at 0 K (Hartree): -425.397235
Internal energy at 298.15 K (Hartree): -425.386324
Enthalpy at 298.15 K (Hartree): -425.38538
Free energy at 298.15 K (Hartree): -425.433687
Heat capacity at 298.15 K (cal/mol K): 39.791
Atomization energy at 0 K (kcal/mol): -2093.9040341591
Atomization energy at 298.15 K (kcal/mol): -2107.498389135
Atomization enthalpy at 298.15 K (kcal/mol): -2120.539281173
Atomization free energy at 298.15 K (kcal/mol): -1940.525146834