Molecule SMILES: CC1(C)OC2CC=CC12
Rotational constants A, B, C (GHz): 3.05734, 1.45177, 1.27651
Dipole moment mu (Debye): 1.4309
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1097.8553
Zero-point vibrational energy (Hartree): 0.182607
Internal energy at 0 K (Hartree): -387.100781
Internal energy at 298.15 K (Hartree): -387.092404
Enthalpy at 298.15 K (Hartree): -387.09146
Free energy at 298.15 K (Hartree): -387.133238
Heat capacity at 298.15 K (cal/mol K): 33.378
Atomization energy at 0 K (kcal/mol): -2044.89495375
Atomization energy at 298.15 K (kcal/mol): -2058.302938553
Atomization enthalpy at 298.15 K (kcal/mol): -2070.157838581
Atomization free energy at 298.15 K (kcal/mol): -1902.636153414