Molecule SMILES: CC1=CC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.06983, 1.40668, 1.10774
Dipole moment mu (Debye): 1.8223
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1150.483
Zero-point vibrational energy (Hartree): 0.159159
Internal energy at 0 K (Hartree): -385.870456
Internal energy at 298.15 K (Hartree): -385.862461
Enthalpy at 298.15 K (Hartree): -385.861517
Free energy at 298.15 K (Hartree): -385.902702
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1900.7065632391
Atomization energy at 298.15 K (kcal/mol): -1912.5771509921
Atomization enthalpy at 298.15 K (kcal/mol): -1923.24605901
Atomization free energy at 298.15 K (kcal/mol): -1771.6863202761