Molecule SMILES: CC12CC1(C)N=CO2
Rotational constants A, B, C (GHz): 2.69848, 2.6488, 1.73675
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 816.0921
Zero-point vibrational energy (Hartree): 0.141964
Internal energy at 0 K (Hartree): -363.873151
Internal energy at 298.15 K (Hartree): -363.865667
Enthalpy at 298.15 K (Hartree): -363.864723
Free energy at 298.15 K (Hartree): -363.904341
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1657.6415795981
Atomization energy at 298.15 K (kcal/mol): -1668.054463944
Atomization enthalpy at 298.15 K (kcal/mol): -1677.538007461
Atomization free energy at 298.15 K (kcal/mol): -1543.4631795031