Molecule SMILES: CC1C2CC1C(C)=C2
Rotational constants A, B, C (GHz): 4.05406, 1.61185, 1.48994
Dipole moment mu (Debye): 0.2945
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 968.8065
Zero-point vibrational energy (Hartree): 0.178016
Internal energy at 0 K (Hartree): -311.846501
Internal energy at 298.15 K (Hartree): -311.838946
Enthalpy at 298.15 K (Hartree): -311.838001
Free energy at 298.15 K (Hartree): -311.877783
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1925.855868941
Atomization energy at 298.15 K (kcal/mol): -1938.8911133981
Atomization enthalpy at 298.15 K (kcal/mol): -1950.153017421
Atomization free energy at 298.15 K (kcal/mol): -1792.2428876071