Molecule SMILES: CC1C(O)C11CCOC1
Rotational constants A, B, C (GHz): 2.77327, 1.17932, 1.12601
Dipole moment mu (Debye): 2.356
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1220.7674
Zero-point vibrational energy (Hartree): 0.182619
Internal energy at 0 K (Hartree): -424.212079
Internal energy at 298.15 K (Hartree): -424.20292
Enthalpy at 298.15 K (Hartree): -424.201976
Free energy at 298.15 K (Hartree): -424.246224
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1978.0595976691
Atomization energy at 298.15 K (kcal/mol): -1990.976242925
Atomization enthalpy at 298.15 K (kcal/mol): -2002.831142953
Atomization free energy at 298.15 K (kcal/mol): -1836.604008853