Molecule SMILES: CCC1=CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.50914, 1.12423, 1.04584
Dipole moment mu (Debye): 0.238
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1295.0631
Zero-point vibrational energy (Hartree): 0.208209
Internal energy at 0 K (Hartree): -351.163718
Internal energy at 298.15 K (Hartree): -351.15539
Enthalpy at 298.15 K (Hartree): -351.154446
Free energy at 298.15 K (Hartree): -351.196673
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -2220.7217205321
Atomization energy at 298.15 K (kcal/mol): -2235.9381862731
Atomization enthalpy at 298.15 K (kcal/mol): -2248.979078311
Atomization free energy at 298.15 K (kcal/mol): -2065.660481578