Molecule SMILES: CCC1C2COC12C
Rotational constants A, B, C (GHz): 3.51715, 1.54375, 1.3246
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1037.8378
Zero-point vibrational energy (Hartree): 0.176211
Internal energy at 0 K (Hartree): -348.972243
Internal energy at 298.15 K (Hartree): -348.963786
Enthalpy at 298.15 K (Hartree): -348.962841
Free energy at 298.15 K (Hartree): -349.004974
Heat capacity at 298.15 K (cal/mol K): 31.793
Atomization energy at 0 K (kcal/mol): -1868.084252856
Atomization energy at 298.15 K (kcal/mol): -1880.5528566861
Atomization enthalpy at 298.15 K (kcal/mol): -1891.814760709
Atomization free energy at 298.15 K (kcal/mol): -1735.1245083911