Molecule SMILES: C1CC11C2CC1C1OC21
Rotational constants A, B, C (GHz): 2.96569, 1.8418, 1.50232
Dipole moment mu (Debye): 1.7928
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 938.6205
Zero-point vibrational energy (Hartree): 0.16102
Internal energy at 0 K (Hartree): -385.820333
Internal energy at 298.15 K (Hartree): -385.813618
Enthalpy at 298.15 K (Hartree): -385.812674
Free energy at 298.15 K (Hartree): -385.850992
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1869.2539296321
Atomization energy at 298.15 K (kcal/mol): -1881.9277289051
Atomization enthalpy at 298.15 K (kcal/mol): -1892.596636923
Atomization free energy at 298.15 K (kcal/mol): -1739.2378298861