Molecule SMILES: CCC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.53791, 1.45691, 1.17288
Dipole moment mu (Debye): 0.1503
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1192.1211
Zero-point vibrational energy (Hartree): 0.207217
Internal energy at 0 K (Hartree): -351.166746
Internal energy at 298.15 K (Hartree): -351.158111
Enthalpy at 298.15 K (Hartree): -351.157167
Free energy at 298.15 K (Hartree): -351.199806
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -2222.621817784
Atomization energy at 298.15 K (kcal/mol): -2237.6456382621
Atomization enthalpy at 298.15 K (kcal/mol): -2250.6865303
Atomization free energy at 298.15 K (kcal/mol): -2067.6264672751