Molecule SMILES: CC1C(C)=CC2OC12C
Rotational constants A, B, C (GHz): 2.61703, 1.50003, 1.16246
Dipole moment mu (Debye): 1.9368
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1160.5785
Zero-point vibrational energy (Hartree): 0.180964
Internal energy at 0 K (Hartree): -387.099732
Internal energy at 298.15 K (Hartree): -387.090483
Enthalpy at 298.15 K (Hartree): -387.089539
Free energy at 298.15 K (Hartree): -387.133049
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -2044.2366968091
Atomization energy at 298.15 K (kcal/mol): -2057.0974937641
Atomization enthalpy at 298.15 K (kcal/mol): -2068.952393792
Atomization free energy at 298.15 K (kcal/mol): -1902.5175542131