Molecule SMILES: OC12C3CC(C13)C21CO1
Rotational constants A, B, C (GHz): 2.60978, 1.92863, 1.41069
Dipole moment mu (Debye): 0.9487
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 942.1695
Zero-point vibrational energy (Hartree): 0.135731
Internal energy at 0 K (Hartree): -421.739962
Internal energy at 298.15 K (Hartree): -421.732749
Enthalpy at 298.15 K (Hartree): -421.731805
Free energy at 298.15 K (Hartree): -421.771205
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1682.4871709441
Atomization energy at 298.15 K (kcal/mol): -1693.070737738
Atomization enthalpy at 298.15 K (kcal/mol): -1702.553653746
Atomization free energy at 298.15 K (kcal/mol): -1565.9524745541