Molecule SMILES: CC1=CC2C3CC3C2C1
Rotational constants A, B, C (GHz): 3.42673, 1.33081, 1.26494
Dipole moment mu (Debye): 0.215
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1117.1815
Zero-point vibrational energy (Hartree): 0.18444
Internal energy at 0 K (Hartree): -349.943269
Internal energy at 298.15 K (Hartree): -349.93562
Enthalpy at 298.15 K (Hartree): -349.934676
Free energy at 298.15 K (Hartree): -349.975052
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -2082.730608905
Atomization energy at 298.15 K (kcal/mol): -2096.596047769
Atomization enthalpy at 298.15 K (kcal/mol): -2108.450947797
Atomization free energy at 298.15 K (kcal/mol): -1940.3048911751