Molecule SMILES: CC1(O)C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.1139, 1.8532, 1.42592
Dipole moment mu (Debye): 1.2047
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1016.2807
Zero-point vibrational energy (Hartree): 0.157067
Internal energy at 0 K (Hartree): -422.967608
Internal energy at 298.15 K (Hartree): -422.959062
Enthalpy at 298.15 K (Hartree): -422.958118
Free energy at 298.15 K (Hartree): -423.000079
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1824.994464844
Atomization energy at 298.15 K (kcal/mol): -1836.518667629
Atomization enthalpy at 298.15 K (kcal/mol): -1847.187575647
Atomization free energy at 298.15 K (kcal/mol): -1695.8593877341