Molecule SMILES: CC1OCC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.4117, 1.29717, 1.15279
Dipole moment mu (Debye): 2.4395
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1212.0333
Zero-point vibrational energy (Hartree): 0.179178
Internal energy at 0 K (Hartree): -424.234374
Internal energy at 298.15 K (Hartree): -424.224032
Enthalpy at 298.15 K (Hartree): -424.223087
Free energy at 298.15 K (Hartree): -424.270262
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -1992.0499108241
Atomization energy at 298.15 K (kcal/mol): -2004.2242129331
Atomization enthalpy at 298.15 K (kcal/mol): -2016.078485452
Atomization free energy at 298.15 K (kcal/mol): -1851.6880701951