Molecule SMILES: CCCC1CC2OC12
Rotational constants A, B, C (GHz): 5.27728, 1.05203, 0.99608
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1252.8972
Zero-point vibrational energy (Hartree): 0.176632
Internal energy at 0 K (Hartree): -348.970908
Internal energy at 298.15 K (Hartree): -348.96266
Enthalpy at 298.15 K (Hartree): -348.961715
Free energy at 298.15 K (Hartree): -349.004009
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1867.2465283411
Atomization energy at 298.15 K (kcal/mol): -1879.8462815521
Atomization enthalpy at 298.15 K (kcal/mol): -1891.108185575
Atomization free energy at 298.15 K (kcal/mol): -1734.5189622061