Molecule SMILES: CC1C2OC2(C)CC1=O
Rotational constants A, B, C (GHz): 2.86649, 1.44989, 1.09334
Dipole moment mu (Debye): 3.1448
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1146.4401
Zero-point vibrational energy (Hartree): 0.157727
Internal energy at 0 K (Hartree): -423.055712
Internal energy at 298.15 K (Hartree): -423.046982
Enthalpy at 298.15 K (Hartree): -423.046037
Free energy at 298.15 K (Hartree): -423.088926
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1880.2805177801
Atomization energy at 298.15 K (kcal/mol): -1891.689258909
Atomization enthalpy at 298.15 K (kcal/mol): -1902.357539418
Atomization free energy at 298.15 K (kcal/mol): -1751.611679857