Molecule SMILES: CCCC1(CC)CC1O
Rotational constants A, B, C (GHz): 1.65002, 1.31052, 0.84006
Dipole moment mu (Debye): 1.2925
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1522.3699
Zero-point vibrational energy (Hartree): 0.22698
Internal energy at 0 K (Hartree): -389.485007
Internal energy at 298.15 K (Hartree): -389.473899
Enthalpy at 298.15 K (Hartree): -389.472954
Free energy at 298.15 K (Hartree): -389.521297
Heat capacity at 298.15 K (cal/mol K): 41.202
Atomization energy at 0 K (kcal/mol): -2285.3149869561
Atomization energy at 298.15 K (kcal/mol): -2300.5634556561
Atomization enthalpy at 298.15 K (kcal/mol): -2314.789712195
Atomization free energy at 298.15 K (kcal/mol): -2118.7195050731