Molecule SMILES: CC1OC11C2CC1C2
Rotational constants A, B, C (GHz): 4.40375, 1.69157, 1.51992
Dipole moment mu (Debye): 1.7358
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.101
HOMO-LUMO gap (Hartree): 0.3528
Electronic spatial extent r2 (Bohr^2): 904.8825
Zero-point vibrational energy (Hartree): 0.153988
Internal energy at 0 K (Hartree): -347.734813
Internal energy at 298.15 K (Hartree): -347.727758
Enthalpy at 298.15 K (Hartree): -347.726814
Free energy at 298.15 K (Hartree): -347.765794
Heat capacity at 298.15 K (cal/mol K): 27.868
Atomization energy at 0 K (kcal/mol): -1719.4374109
Atomization energy at 298.15 K (kcal/mol): -1731.00867686
Atomization enthalpy at 298.15 K (kcal/mol): -1741.085216382
Atomization free energy at 298.15 K (kcal/mol): -1598.750487457