Molecule SMILES: C1CC1C1C2CC1OC2
Rotational constants A, B, C (GHz): 3.85127, 1.07823, 1.05773
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1248.5621
Zero-point vibrational energy (Hartree): 0.184864
Internal energy at 0 K (Hartree): -387.048551
Internal energy at 298.15 K (Hartree): -387.040981
Enthalpy at 298.15 K (Hartree): -387.040037
Free energy at 298.15 K (Hartree): -387.080918
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -2012.12015868
Atomization energy at 298.15 K (kcal/mol): -2026.0345432461
Atomization enthalpy at 298.15 K (kcal/mol): -2037.889443274
Atomization free energy at 298.15 K (kcal/mol): -1869.8048825341