Molecule SMILES: CC12CC(C=C1)C21CC1
Rotational constants A, B, C (GHz): 2.31365, 1.86881, 1.49908
Dipole moment mu (Debye): 0.1639
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1015.5705
Zero-point vibrational energy (Hartree): 0.182847
Internal energy at 0 K (Hartree): -349.908625
Internal energy at 298.15 K (Hartree): -349.9007
Enthalpy at 298.15 K (Hartree): -349.899756
Free energy at 298.15 K (Hartree): -349.940284
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -2060.991187109
Atomization energy at 298.15 K (kcal/mol): -2074.683433489
Atomization enthalpy at 298.15 K (kcal/mol): -2086.538333517
Atomization free energy at 298.15 K (kcal/mol): -1918.4876582631