Molecule SMILES: C1CC23C1C1C2C=CC31
Rotational constants A, B, C (GHz): 3.94054, 1.57542, 1.49931
Dipole moment mu (Debye): 0.3583
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 951.3037
Zero-point vibrational energy (Hartree): 0.16118
Internal energy at 0 K (Hartree): -348.633409
Internal energy at 298.15 K (Hartree): -348.627067
Enthalpy at 298.15 K (Hartree): -348.626122
Free energy at 298.15 K (Hartree): -348.663551
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1888.633290079
Atomization energy at 298.15 K (kcal/mol): -1901.5417777181
Atomization enthalpy at 298.15 K (kcal/mol): -1912.210058227
Atomization free energy at 298.15 K (kcal/mol): -1758.548791852