Molecule SMILES: CCCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.1774, 0.94063, 0.90034
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1469.8891
Zero-point vibrational energy (Hartree): 0.206675
Internal energy at 0 K (Hartree): -388.284006
Internal energy at 298.15 K (Hartree): -388.274745
Enthalpy at 298.15 K (Hartree): -388.273801
Free energy at 298.15 K (Hartree): -388.318992
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -2159.527670361
Atomization energy at 298.15 K (kcal/mol): -2174.1580426961
Atomization enthalpy at 298.15 K (kcal/mol): -2187.198934734
Atomization free energy at 298.15 K (kcal/mol): -2005.4848785141