Molecule SMILES: CC12CN(CC1N2)C=O
Rotational constants A, B, C (GHz): 4.04834, 1.10718, 0.99196
Dipole moment mu (Debye): 3.3949
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1227.9822
Zero-point vibrational energy (Hartree): 0.160792
Internal energy at 0 K (Hartree): -419.224988
Internal energy at 298.15 K (Hartree): -419.216637
Enthalpy at 298.15 K (Hartree): -419.215693
Free energy at 298.15 K (Hartree): -419.258154
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1825.627621425
Atomization energy at 298.15 K (kcal/mol): -1837.273560956
Atomization enthalpy at 298.15 K (kcal/mol): -1847.942468974
Atomization free energy at 298.15 K (kcal/mol): -1696.568472904