Molecule SMILES: CC12OC3C(C13)C21CO1
Rotational constants A, B, C (GHz): 2.71193, 1.88838, 1.48259
Dipole moment mu (Debye): 0.8436
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 929.595
Zero-point vibrational energy (Hartree): 0.134525
Internal energy at 0 K (Hartree): -421.732693
Internal energy at 298.15 K (Hartree): -421.725278
Enthalpy at 298.15 K (Hartree): -421.724334
Free energy at 298.15 K (Hartree): -421.764202
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1677.9258080231
Atomization energy at 298.15 K (kcal/mol): -1688.382617999
Atomization enthalpy at 298.15 K (kcal/mol): -1697.865534007
Atomization free energy at 298.15 K (kcal/mol): -1561.558029027