Molecule SMILES: CC12CC(C=O)C1N2
Rotational constants A, B, C (GHz): 4.82325, 1.4859, 1.41785
Dipole moment mu (Debye): 2.8512
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 933.2907
Zero-point vibrational energy (Hartree): 0.141697
Internal energy at 0 K (Hartree): -363.836015
Internal energy at 298.15 K (Hartree): -363.82832
Enthalpy at 298.15 K (Hartree): -363.827376
Free energy at 298.15 K (Hartree): -363.867956
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1634.338405374
Atomization energy at 298.15 K (kcal/mol): -1644.6188853211
Atomization enthalpy at 298.15 K (kcal/mol): -1654.102428838
Atomization free energy at 298.15 K (kcal/mol): -1520.6312645381