Molecule SMILES: CC12CCC=C1CO2
Rotational constants A, B, C (GHz): 3.18026, 2.26268, 1.712
Dipole moment mu (Debye): 1.4065
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 833.391
Zero-point vibrational energy (Hartree): 0.154527
Internal energy at 0 K (Hartree): -347.778092
Internal energy at 298.15 K (Hartree): -347.770982
Enthalpy at 298.15 K (Hartree): -347.770038
Free energy at 298.15 K (Hartree): -347.808915
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1746.5953729111
Atomization energy at 298.15 K (kcal/mol): -1758.1321258761
Atomization enthalpy at 298.15 K (kcal/mol): -1768.208665398
Atomization free energy at 298.15 K (kcal/mol): -1625.8093030461