Molecule SMILES: CC1OC1C1CCCC1
Rotational constants A, B, C (GHz): 3.45012, 0.94109, 0.83852
Dipole moment mu (Debye): 1.7921
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1483.9533
Zero-point vibrational energy (Hartree): 0.206602
Internal energy at 0 K (Hartree): -388.294358
Internal energy at 298.15 K (Hartree): -388.284994
Enthalpy at 298.15 K (Hartree): -388.28405
Free energy at 298.15 K (Hartree): -388.329632
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2166.023643529
Atomization energy at 298.15 K (kcal/mol): -2180.589382437
Atomization enthalpy at 298.15 K (kcal/mol): -2193.630274475
Atomization free energy at 298.15 K (kcal/mol): -2012.161574274