Molecule SMILES: CC1=CC2COC2(C)C1
Rotational constants A, B, C (GHz): 2.89161, 1.37467, 1.15448
Dipole moment mu (Debye): 1.5706
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1175.2551
Zero-point vibrational energy (Hartree): 0.182368
Internal energy at 0 K (Hartree): -387.102584
Internal energy at 298.15 K (Hartree): -387.093943
Enthalpy at 298.15 K (Hartree): -387.092999
Free energy at 298.15 K (Hartree): -387.135481
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -2046.026352477
Atomization energy at 298.15 K (kcal/mol): -2059.2686749041
Atomization enthalpy at 298.15 K (kcal/mol): -2071.123574932
Atomization free energy at 298.15 K (kcal/mol): -1904.0436561011