Molecule SMILES: CC12C3NC3C1C2C=O
Rotational constants A, B, C (GHz): 2.33479, 1.72959, 1.31098
Dipole moment mu (Debye): 4.4323
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1032.6449
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -401.868691
Internal energy at 298.15 K (Hartree): -401.86066
Enthalpy at 298.15 K (Hartree): -401.859716
Free energy at 298.15 K (Hartree): -401.901094
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1750.9948385101
Atomization energy at 298.15 K (kcal/mol): -1761.9536556861
Atomization enthalpy at 298.15 K (kcal/mol): -1772.029567699
Atomization free energy at 298.15 K (kcal/mol): -1628.450488427