Molecule SMILES: CC(=O)C1COC1(C)C
Rotational constants A, B, C (GHz): 2.41147, 1.29537, 1.14362
Dipole moment mu (Debye): 3.1923
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1213.8928
Zero-point vibrational energy (Hartree): 0.179289
Internal energy at 0 K (Hartree): -424.240428
Internal energy at 298.15 K (Hartree): -424.230286
Enthalpy at 298.15 K (Hartree): -424.229342
Free energy at 298.15 K (Hartree): -424.275866
Heat capacity at 298.15 K (cal/mol K): 36.944
Atomization energy at 0 K (kcal/mol): -1995.8488503101
Atomization energy at 298.15 K (kcal/mol): -2008.148654219
Atomization enthalpy at 298.15 K (kcal/mol): -2020.003554247
Atomization free energy at 298.15 K (kcal/mol): -1855.204630631