Molecule SMILES: CC12CC=CC1N=CO2
Rotational constants A, B, C (GHz): 2.39246, 2.01995, 1.48936
Dipole moment mu (Debye): 1.9191
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 947.7022
Zero-point vibrational energy (Hartree): 0.149572
Internal energy at 0 K (Hartree): -401.985779
Internal energy at 298.15 K (Hartree): -401.978457
Enthalpy at 298.15 K (Hartree): -401.977513
Free energy at 298.15 K (Hartree): -402.01744
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1824.468612302
Atomization energy at 298.15 K (kcal/mol): -1835.8723333591
Atomization enthalpy at 298.15 K (kcal/mol): -1845.948245372
Atomization free energy at 298.15 K (kcal/mol): -1701.4586505411