Molecule SMILES: CCCC1CC1COC
Rotational constants A, B, C (GHz): 3.43577, 0.61156, 0.55466
Dipole moment mu (Debye): 1.0052
Isotropic polarizability alpha (Bohr^3): 91.45
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 2125.9288
Zero-point vibrational energy (Hartree): 0.227212
Internal energy at 0 K (Hartree): -389.472496
Internal energy at 298.15 K (Hartree): -389.461325
Enthalpy at 298.15 K (Hartree): -389.46038
Free energy at 298.15 K (Hartree): -389.510038
Heat capacity at 298.15 K (cal/mol K): 39.648
Atomization energy at 0 K (kcal/mol): -2277.464221857
Atomization energy at 298.15 K (kcal/mol): -2292.6731574901
Atomization enthalpy at 298.15 K (kcal/mol): -2306.899414029
Atomization free energy at 298.15 K (kcal/mol): -2111.6543812421