Molecule SMILES: CC1C2OC1(C)C21CC1
Rotational constants A, B, C (GHz): 2.75989, 1.41195, 1.25017
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1140.6729
Zero-point vibrational energy (Hartree): 0.180468
Internal energy at 0 K (Hartree): -387.013229
Internal energy at 298.15 K (Hartree): -387.004302
Enthalpy at 298.15 K (Hartree): -387.003358
Free energy at 298.15 K (Hartree): -387.046132
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1989.9552857821
Atomization energy at 298.15 K (kcal/mol): -2003.018140635
Atomization enthalpy at 298.15 K (kcal/mol): -2014.873040663
Atomization free energy at 298.15 K (kcal/mol): -1847.97635446