Molecule SMILES: CC1CC(C)=C2COC12
Rotational constants A, B, C (GHz): 2.12868, 1.76547, 1.17496
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1141.5801
Zero-point vibrational energy (Hartree): 0.182546
Internal energy at 0 K (Hartree): -387.069123
Internal energy at 298.15 K (Hartree): -387.060365
Enthalpy at 298.15 K (Hartree): -387.059421
Free energy at 298.15 K (Hartree): -387.102255
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -2025.0292738281
Atomization energy at 298.15 K (kcal/mol): -2038.1981777021
Atomization enthalpy at 298.15 K (kcal/mol): -2050.05307773
Atomization free energy at 298.15 K (kcal/mol): -1883.1940420671