Molecule SMILES: CC1(C)C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.21122, 1.94833, 1.31627
Dipole moment mu (Debye): 1.4127
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1048.5452
Zero-point vibrational energy (Hartree): 0.18209
Internal energy at 0 K (Hartree): -387.049026
Internal energy at 298.15 K (Hartree): -387.040369
Enthalpy at 298.15 K (Hartree): -387.039425
Free energy at 298.15 K (Hartree): -387.081541
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -2012.4182254551
Atomization energy at 298.15 K (kcal/mol): -2025.6505077381
Atomization enthalpy at 298.15 K (kcal/mol): -2037.505407766
Atomization free energy at 298.15 K (kcal/mol): -1870.1958206411