Molecule SMILES: CC1CCCC(C)O1
Rotational constants A, B, C (GHz): 2.87314, 1.78971, 1.19234
Dipole moment mu (Debye): 1.0967
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1088.2591
Zero-point vibrational energy (Hartree): 0.201087
Internal energy at 0 K (Hartree): -350.236262
Internal energy at 298.15 K (Hartree): -350.227824
Enthalpy at 298.15 K (Hartree): -350.226879
Free energy at 298.15 K (Hartree): -350.268541
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -2033.4159316131
Atomization energy at 298.15 K (kcal/mol): -2047.6735636021
Atomization enthalpy at 298.15 K (kcal/mol): -2060.121459635
Atomization free energy at 298.15 K (kcal/mol): -1886.8015913081