Molecule SMILES: CC12CC1(C)C(=O)N2
Rotational constants A, B, C (GHz): 2.99441, 2.0294, 1.54142
Dipole moment mu (Debye): 3.786
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 887.016
Zero-point vibrational energy (Hartree): 0.141387
Internal energy at 0 K (Hartree): -363.871242
Internal energy at 298.15 K (Hartree): -363.863239
Enthalpy at 298.15 K (Hartree): -363.862295
Free energy at 298.15 K (Hartree): -363.903156
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1656.4436649171
Atomization energy at 298.15 K (kcal/mol): -1666.5308720921
Atomization enthalpy at 298.15 K (kcal/mol): -1676.014415609
Atomization free energy at 298.15 K (kcal/mol): -1542.7195813381