Molecule SMILES: CC12CC(C1)C(=O)N2
Rotational constants A, B, C (GHz): 4.07859, 1.87077, 1.61497
Dipole moment mu (Debye): 3.9444
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 842.5786
Zero-point vibrational energy (Hartree): 0.143737
Internal energy at 0 K (Hartree): -363.882703
Internal energy at 298.15 K (Hartree): -363.875888
Enthalpy at 298.15 K (Hartree): -363.874943
Free energy at 298.15 K (Hartree): -363.913207
Heat capacity at 298.15 K (cal/mol K): 27.508
Atomization energy at 0 K (kcal/mol): -1663.6355455661
Atomization energy at 298.15 K (kcal/mol): -1674.4682334331
Atomization enthalpy at 298.15 K (kcal/mol): -1683.951149441
Atomization free energy at 298.15 K (kcal/mol): -1549.0266742971