Molecule SMILES: CC12COC1C21CCC1
Rotational constants A, B, C (GHz): 2.68742, 1.48443, 1.16742
Dipole moment mu (Debye): 1.779
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1145.7098
Zero-point vibrational energy (Hartree): 0.182334
Internal energy at 0 K (Hartree): -387.036543
Internal energy at 298.15 K (Hartree): -387.027984
Enthalpy at 298.15 K (Hartree): -387.02704
Free energy at 298.15 K (Hartree): -387.069567
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -2004.585030608
Atomization energy at 298.15 K (kcal/mol): -2017.878808773
Atomization enthalpy at 298.15 K (kcal/mol): -2029.733708801
Atomization free energy at 298.15 K (kcal/mol): -1862.682027875