Molecule SMILES: CC1(C)C=CC2OCC12
Rotational constants A, B, C (GHz): 2.7598, 1.50236, 1.28757
Dipole moment mu (Debye): 1.9956
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1091.3179
Zero-point vibrational energy (Hartree): 0.183048
Internal energy at 0 K (Hartree): -387.085745
Internal energy at 298.15 K (Hartree): -387.077353
Enthalpy at 298.15 K (Hartree): -387.076409
Free energy at 298.15 K (Hartree): -387.118304
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -2035.459728426
Atomization energy at 298.15 K (kcal/mol): -2048.8583005941
Atomization enthalpy at 298.15 K (kcal/mol): -2060.713200622
Atomization free energy at 298.15 K (kcal/mol): -1893.2649340081