Molecule SMILES: CC1C2C3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.95644, 1.93402, 1.69206
Dipole moment mu (Debye): 0.0719
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 920.4484
Zero-point vibrational energy (Hartree): 0.186563
Internal energy at 0 K (Hartree): -349.943277
Internal energy at 298.15 K (Hartree): -349.936776
Enthalpy at 298.15 K (Hartree): -349.935832
Free energy at 298.15 K (Hartree): -349.973609
Heat capacity at 298.15 K (cal/mol K): 28.761
Atomization energy at 0 K (kcal/mol): -2082.7356289771
Atomization energy at 298.15 K (kcal/mol): -2097.3214481731
Atomization enthalpy at 298.15 K (kcal/mol): -2109.176348201
Atomization free energy at 298.15 K (kcal/mol): -1939.3993956881