Molecule SMILES: CC1C2NC(CO)=NC12
Rotational constants A, B, C (GHz): 3.2192, 1.17603, 1.12104
Dipole moment mu (Debye): 3.7943
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1182.2898
Zero-point vibrational energy (Hartree): 0.159867
Internal energy at 0 K (Hartree): -419.202648
Internal energy at 298.15 K (Hartree): -419.193812
Enthalpy at 298.15 K (Hartree): -419.192868
Free energy at 298.15 K (Hartree): -419.236354
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1811.6090703651
Atomization energy at 298.15 K (kcal/mol): -1822.950668031
Atomization enthalpy at 298.15 K (kcal/mol): -1833.619576049
Atomization free energy at 298.15 K (kcal/mol): -1682.888776704