Molecule SMILES: CC1=CC2CC(C2)OC1
Rotational constants A, B, C (GHz): 2.8864, 1.50714, 1.20084
Dipole moment mu (Debye): 1.1516
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1119.5558
Zero-point vibrational energy (Hartree): 0.184126
Internal energy at 0 K (Hartree): -387.078593
Internal energy at 298.15 K (Hartree): -387.07059
Enthalpy at 298.15 K (Hartree): -387.069646
Free energy at 298.15 K (Hartree): -387.110703
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -2030.9717840581
Atomization energy at 298.15 K (kcal/mol): -2044.6144572271
Atomization enthalpy at 298.15 K (kcal/mol): -2056.469357255
Atomization free energy at 298.15 K (kcal/mol): -1888.4952380991