Molecule SMILES: CC1N=CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.37882, 1.72063, 1.54017
Dipole moment mu (Debye): 3.4981
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 961.8734
Zero-point vibrational energy (Hartree): 0.135922
Internal energy at 0 K (Hartree): -417.991276
Internal energy at 298.15 K (Hartree): -417.983312
Enthalpy at 298.15 K (Hartree): -417.982368
Free energy at 298.15 K (Hartree): -418.023828
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1679.313857931
Atomization energy at 298.15 K (kcal/mol): -1689.425537957
Atomization enthalpy at 298.15 K (kcal/mol): -1698.908453965
Atomization free energy at 298.15 K (kcal/mol): -1563.240380656