Molecule SMILES: CC12C3NC1C(=O)C23C
Rotational constants A, B, C (GHz): 2.07076, 1.83901, 1.49475
Dipole moment mu (Debye): 2.923
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1006.709
Zero-point vibrational energy (Hartree): 0.147125
Internal energy at 0 K (Hartree): -401.911323
Internal energy at 298.15 K (Hartree): -401.902872
Enthalpy at 298.15 K (Hartree): -401.901928
Free energy at 298.15 K (Hartree): -401.944198
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1777.746802198
Atomization energy at 298.15 K (kcal/mol): -1788.4420655941
Atomization enthalpy at 298.15 K (kcal/mol): -1798.517977607
Atomization free energy at 298.15 K (kcal/mol): -1655.498636363