Molecule SMILES: C1C2CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.59855, 2.68204, 2.01342
Dipole moment mu (Debye): 0.7104
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 736.7762
Zero-point vibrational energy (Hartree): 0.156726
Internal energy at 0 K (Hartree): -310.619263
Internal energy at 298.15 K (Hartree): -310.61346
Enthalpy at 298.15 K (Hartree): -310.612516
Free energy at 298.15 K (Hartree): -310.648621
Heat capacity at 298.15 K (cal/mol K): 25.033
Atomization energy at 0 K (kcal/mol): -1783.604598713
Atomization energy at 298.15 K (kcal/mol): -1795.96213345
Atomization enthalpy at 298.15 K (kcal/mol): -1806.038672972
Atomization free energy at 298.15 K (kcal/mol): -1662.155251835