Molecule SMILES: CC1COC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.42027, 1.41345, 1.15027
Dipole moment mu (Debye): 1.6854
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1209.5423
Zero-point vibrational energy (Hartree): 0.204958
Internal energy at 0 K (Hartree): -388.266232
Internal energy at 298.15 K (Hartree): -388.256585
Enthalpy at 298.15 K (Hartree): -388.25564
Free energy at 298.15 K (Hartree): -388.300852
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -2148.3743253951
Atomization energy at 298.15 K (kcal/mol): -2162.762479256
Atomization enthalpy at 298.15 K (kcal/mol): -2175.802743785
Atomization free energy at 298.15 K (kcal/mol): -1994.101865254