Molecule SMILES: CC1C2C1C(C)=CC2C
Rotational constants A, B, C (GHz): 1.8579, 1.65603, 0.99252
Dipole moment mu (Debye): 0.2821
Isotropic polarizability alpha (Bohr^3): 92.57
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1315.2543
Zero-point vibrational energy (Hartree): 0.20554
Internal energy at 0 K (Hartree): -351.171429
Internal energy at 298.15 K (Hartree): -351.161996
Enthalpy at 298.15 K (Hartree): -351.161051
Free energy at 298.15 K (Hartree): -351.204994
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2225.560442431
Atomization energy at 298.15 K (kcal/mol): -2240.0835107271
Atomization enthalpy at 298.15 K (kcal/mol): -2253.123775256
Atomization free energy at 298.15 K (kcal/mol): -2070.8819839671