Molecule SMILES: CC1COC2(C)CC2C1
Rotational constants A, B, C (GHz): 3.16266, 1.22977, 1.05512
Dipole moment mu (Debye): 1.1869
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1266.7503
Zero-point vibrational energy (Hartree): 0.206242
Internal energy at 0 K (Hartree): -388.293024
Internal energy at 298.15 K (Hartree): -388.284028
Enthalpy at 298.15 K (Hartree): -388.283084
Free energy at 298.15 K (Hartree): -388.326091
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2165.1865465231
Atomization energy at 298.15 K (kcal/mol): -2179.983208743
Atomization enthalpy at 298.15 K (kcal/mol): -2193.024100781
Atomization free energy at 298.15 K (kcal/mol): -2009.939564905