Molecule SMILES: COC1CC(C)CCO1
Rotational constants A, B, C (GHz): 3.12066, 1.05794, 0.83744
Dipole moment mu (Debye): 1.5269
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1453.3186
Zero-point vibrational energy (Hartree): 0.206106
Internal energy at 0 K (Hartree): -425.44158
Internal energy at 298.15 K (Hartree): -425.432113
Enthalpy at 298.15 K (Hartree): -425.431169
Free energy at 298.15 K (Hartree): -425.475632
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -2121.7309207641
Atomization energy at 298.15 K (kcal/mol): -2136.2313987361
Atomization enthalpy at 298.15 K (kcal/mol): -2149.272290774
Atomization free energy at 298.15 K (kcal/mol): -1966.8460118391