Molecule SMILES: COC1C(C)CCC1C
Rotational constants A, B, C (GHz): 2.03227, 1.46326, 1.09111
Dipole moment mu (Debye): 1.0718
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1287.7576
Zero-point vibrational energy (Hartree): 0.229055
Internal energy at 0 K (Hartree): -389.502512
Internal energy at 298.15 K (Hartree): -389.492255
Enthalpy at 298.15 K (Hartree): -389.491311
Free energy at 298.15 K (Hartree): -389.537705
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -2296.2995320011
Atomization energy at 298.15 K (kcal/mol): -2312.0820108601
Atomization enthalpy at 298.15 K (kcal/mol): -2326.308894908
Atomization free energy at 298.15 K (kcal/mol): -2129.015672745