Molecule SMILES: OC12CC1C1(CC1)C=C2
Rotational constants A, B, C (GHz): 3.4977, 1.30542, 1.18536
Dipole moment mu (Debye): 1.2501
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1109.222
Zero-point vibrational energy (Hartree): 0.159388
Internal energy at 0 K (Hartree): -385.867495
Internal energy at 298.15 K (Hartree): -385.859604
Enthalpy at 298.15 K (Hartree): -385.85866
Free energy at 298.15 K (Hartree): -385.899365
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1898.8485090901
Atomization energy at 298.15 K (kcal/mol): -1910.784357779
Atomization enthalpy at 298.15 K (kcal/mol): -1921.453265797
Atomization free energy at 298.15 K (kcal/mol): -1769.5923227431