Molecule SMILES: CC1CC2CCCC2O1
Rotational constants A, B, C (GHz): 2.66434, 1.40342, 1.27869
Dipole moment mu (Debye): 1.4484
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1147.8514
Zero-point vibrational energy (Hartree): 0.208724
Internal energy at 0 K (Hartree): -388.323187
Internal energy at 298.15 K (Hartree): -388.31487
Enthalpy at 298.15 K (Hartree): -388.313926
Free energy at 298.15 K (Hartree): -388.356483
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -2184.1141004901
Atomization energy at 298.15 K (kcal/mol): -2199.3368413211
Atomization enthalpy at 298.15 K (kcal/mol): -2212.377733359
Atomization free energy at 298.15 K (kcal/mol): -2029.0108184331