Molecule SMILES: COCC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.51378, 0.74939, 0.66771
Dipole moment mu (Debye): 1.0051
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1773.2667
Zero-point vibrational energy (Hartree): 0.204689
Internal energy at 0 K (Hartree): -388.248641
Internal energy at 298.15 K (Hartree): -388.238567
Enthalpy at 298.15 K (Hartree): -388.237623
Free energy at 298.15 K (Hartree): -388.284931
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -2137.3358145761
Atomization energy at 298.15 K (kcal/mol): -2151.4560220941
Atomization enthalpy at 298.15 K (kcal/mol): -2164.496914132
Atomization free energy at 298.15 K (kcal/mol): -1984.111294465