Molecule SMILES: CC1CC11C2OC1C2C
Rotational constants A, B, C (GHz): 2.91831, 1.35106, 1.10729
Dipole moment mu (Debye): 1.8486
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1195.9341
Zero-point vibrational energy (Hartree): 0.181132
Internal energy at 0 K (Hartree): -387.001699
Internal energy at 298.15 K (Hartree): -386.992946
Enthalpy at 298.15 K (Hartree): -386.992001
Free energy at 298.15 K (Hartree): -387.034696
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1982.720107012
Atomization energy at 298.15 K (kcal/mol): -1995.8921484311
Atomization enthalpy at 298.15 K (kcal/mol): -2007.74642095
Atomization free energy at 298.15 K (kcal/mol): -1840.8001615361