Molecule SMILES: CC1C2(CC2)C2OC12C
Rotational constants A, B, C (GHz): 2.70574, 1.40626, 1.19757
Dipole moment mu (Debye): 1.7791
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1160.0131
Zero-point vibrational energy (Hartree): 0.180699
Internal energy at 0 K (Hartree): -387.048711
Internal energy at 298.15 K (Hartree): -387.039685
Enthalpy at 298.15 K (Hartree): -387.038741
Free energy at 298.15 K (Hartree): -387.08187
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -2012.2205601201
Atomization energy at 298.15 K (kcal/mol): -2025.2212915821
Atomization enthalpy at 298.15 K (kcal/mol): -2037.07619161
Atomization free energy at 298.15 K (kcal/mol): -1870.4022711021