Molecule SMILES: CCCC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.53699, 0.85919, 0.79066
Dipole moment mu (Debye): 1.3544
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1656.1314
Zero-point vibrational energy (Hartree): 0.226084
Internal energy at 0 K (Hartree): -389.488919
Internal energy at 298.15 K (Hartree): -389.477507
Enthalpy at 298.15 K (Hartree): -389.476563
Free energy at 298.15 K (Hartree): -389.52537
Heat capacity at 298.15 K (cal/mol K): 42.102
Atomization energy at 0 K (kcal/mol): -2287.7698021641
Atomization energy at 298.15 K (kcal/mol): -2302.8275081281
Atomization enthalpy at 298.15 K (kcal/mol): -2317.054392176
Atomization free energy at 298.15 K (kcal/mol): -2121.2753492301