Molecule SMILES: CC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.61705, 2.73373, 2.15762
Dipole moment mu (Debye): 0.2494
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 678.0911
Zero-point vibrational energy (Hartree): 0.149559
Internal energy at 0 K (Hartree): -272.587059
Internal energy at 298.15 K (Hartree): -272.580724
Enthalpy at 298.15 K (Hartree): -272.57978
Free energy at 298.15 K (Hartree): -272.616667
Heat capacity at 298.15 K (cal/mol K): 25.381
Atomization energy at 0 K (kcal/mol): -1667.244349825
Atomization energy at 298.15 K (kcal/mol): -1678.378869521
Atomization enthalpy at 298.15 K (kcal/mol): -1687.863040547
Atomization free energy at 298.15 K (kcal/mol): -1555.078998602