Molecule SMILES: CC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.91645, 3.01251, 2.09088
Dipole moment mu (Debye): 3.5669
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 650.2804
Zero-point vibrational energy (Hartree): 0.113773
Internal energy at 0 K (Hartree): -324.574476
Internal energy at 298.15 K (Hartree): -324.568064
Enthalpy at 298.15 K (Hartree): -324.56712
Free energy at 298.15 K (Hartree): -324.604501
Heat capacity at 298.15 K (cal/mol K): 24.032
Atomization energy at 0 K (kcal/mol): -1374.410999885
Atomization energy at 298.15 K (kcal/mol): -1382.830288138
Atomization enthalpy at 298.15 K (kcal/mol): -1390.535471149
Atomization free energy at 298.15 K (kcal/mol): -1281.9996319821