Molecule SMILES: CC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 5.92556, 2.15082, 1.89947
Dipole moment mu (Debye): 2.5921
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 692.7493
Zero-point vibrational energy (Hartree): 0.113376
Internal energy at 0 K (Hartree): -324.55724
Internal energy at 298.15 K (Hartree): -324.550872
Enthalpy at 298.15 K (Hartree): -324.549928
Free energy at 298.15 K (Hartree): -324.587289
Heat capacity at 298.15 K (cal/mol K): 23.948
Atomization energy at 0 K (kcal/mol): -1363.595254761
Atomization energy at 298.15 K (kcal/mol): -1372.0421534101
Atomization enthalpy at 298.15 K (kcal/mol): -1379.747336421
Atomization free energy at 298.15 K (kcal/mol): -1271.198947074