Molecule SMILES: CC1(C)OC11CC=CC1
Rotational constants A, B, C (GHz): 3.18722, 1.28355, 1.06211
Dipole moment mu (Debye): 1.7191
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1213.5095
Zero-point vibrational energy (Hartree): 0.181089
Internal energy at 0 K (Hartree): -387.099852
Internal energy at 298.15 K (Hartree): -387.090804
Enthalpy at 298.15 K (Hartree): -387.089859
Free energy at 298.15 K (Hartree): -387.13329
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -2044.311997889
Atomization energy at 298.15 K (kcal/mol): -2057.298924153
Atomization enthalpy at 298.15 K (kcal/mol): -2069.153196672
Atomization free energy at 298.15 K (kcal/mol): -1902.668783882