Molecule SMILES: CC1=CCC=CC(=C1)C
Rotational constants A, B, C (GHz): 2.1923, 1.5573, 0.99224
Dipole moment mu (Debye): 0.1697
Isotropic polarizability alpha (Bohr^3): 95.84
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1268.3414
Zero-point vibrational energy (Hartree): 0.182859
Internal energy at 0 K (Hartree): -349.988633
Internal energy at 298.15 K (Hartree): -349.979654
Enthalpy at 298.15 K (Hartree): -349.97871
Free energy at 298.15 K (Hartree): -350.021808
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -2111.196927181
Atomization energy at 298.15 K (kcal/mol): -2124.2277790751
Atomization enthalpy at 298.15 K (kcal/mol): -2136.082679103
Atomization free energy at 298.15 K (kcal/mol): -1969.6447019791