Molecule SMILES: CC1OC(C)C1CC=O
Rotational constants A, B, C (GHz): 2.49233, 1.13654, 0.89258
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1358.8099
Zero-point vibrational energy (Hartree): 0.179837
Internal energy at 0 K (Hartree): -424.2262
Internal energy at 298.15 K (Hartree): -424.216149
Enthalpy at 298.15 K (Hartree): -424.215205
Free energy at 298.15 K (Hartree): -424.262568
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1986.9206522581
Atomization energy at 298.15 K (kcal/mol): -1999.277559486
Atomization enthalpy at 298.15 K (kcal/mol): -2011.132459514
Atomization free energy at 298.15 K (kcal/mol): -1846.8600159491