Molecule SMILES: C1CC12CCN=CO2
Rotational constants A, B, C (GHz): 4.04521, 1.91666, 1.55195
Dipole moment mu (Debye): 2.1632
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 851.1643
Zero-point vibrational energy (Hartree): 0.14409
Internal energy at 0 K (Hartree): -363.864273
Internal energy at 298.15 K (Hartree): -363.857496
Enthalpy at 298.15 K (Hartree): -363.856552
Free energy at 298.15 K (Hartree): -363.895098
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1652.0705546961
Atomization energy at 298.15 K (kcal/mol): -1662.9270879051
Atomization enthalpy at 298.15 K (kcal/mol): -1672.410631422
Atomization free energy at 298.15 K (kcal/mol): -1537.6631138161