Molecule SMILES: CCC1=C(CCC1)CC
Rotational constants A, B, C (GHz): 1.84293, 1.32452, 0.85801
Dipole moment mu (Debye): 0.1493
Isotropic polarizability alpha (Bohr^3): 96.95
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1497.7322
Zero-point vibrational energy (Hartree): 0.229198
Internal energy at 0 K (Hartree): -352.390852
Internal energy at 298.15 K (Hartree): -352.380448
Enthalpy at 298.15 K (Hartree): -352.379504
Free energy at 298.15 K (Hartree): -352.426911
Heat capacity at 298.15 K (cal/mol K): 38.4
Atomization energy at 0 K (kcal/mol): -2362.907729824
Atomization energy at 298.15 K (kcal/mol): -2378.5985923691
Atomization enthalpy at 298.15 K (kcal/mol): -2392.825476417
Atomization free energy at 298.15 K (kcal/mol): -2196.4233170341