Molecule SMILES: CC1CC(C)=CC2OC12
Rotational constants A, B, C (GHz): 2.46851, 1.50515, 1.04051
Dipole moment mu (Debye): 1.8837
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1218.1508
Zero-point vibrational energy (Hartree): 0.182772
Internal energy at 0 K (Hartree): -387.10056
Internal energy at 298.15 K (Hartree): -387.091874
Enthalpy at 298.15 K (Hartree): -387.09093
Free energy at 298.15 K (Hartree): -387.133521
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -2044.756274261
Atomization energy at 298.15 K (kcal/mol): -2057.9703587831
Atomization enthalpy at 298.15 K (kcal/mol): -2069.825258811
Atomization free energy at 298.15 K (kcal/mol): -1902.813738461