Molecule SMILES: CC(C=O)C1(C)COC1
Rotational constants A, B, C (GHz): 2.15888, 1.33083, 1.11916
Dipole moment mu (Debye): 3.3252
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1218.1224
Zero-point vibrational energy (Hartree): 0.17986
Internal energy at 0 K (Hartree): -424.214903
Internal energy at 298.15 K (Hartree): -424.204867
Enthalpy at 298.15 K (Hartree): -424.203923
Free energy at 298.15 K (Hartree): -424.250438
Heat capacity at 298.15 K (cal/mol K): 36
Atomization energy at 0 K (kcal/mol): -1979.8316830851
Atomization energy at 298.15 K (kcal/mol): -1992.198002948
Atomization enthalpy at 298.15 K (kcal/mol): -2004.052902976
Atomization free energy at 298.15 K (kcal/mol): -1839.248331779