Molecule SMILES: CC1C2C=CC1C2C
Rotational constants A, B, C (GHz): 3.17223, 2.01666, 1.64525
Dipole moment mu (Debye): 0.2884
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 902.4909
Zero-point vibrational energy (Hartree): 0.17804
Internal energy at 0 K (Hartree): -311.839964
Internal energy at 298.15 K (Hartree): -311.832532
Enthalpy at 298.15 K (Hartree): -311.831588
Free energy at 298.15 K (Hartree): -311.870946
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1921.753842608
Atomization energy at 298.15 K (kcal/mol): -1934.8662706721
Atomization enthalpy at 298.15 K (kcal/mol): -1946.128802204
Atomization free energy at 298.15 K (kcal/mol): -1787.952608574