Molecule SMILES: CC1C2N1C(=N)NC2=O
Rotational constants A, B, C (GHz): 2.17906, 1.78978, 1.05784
Dipole moment mu (Debye): 1.4895
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1108.0359
Zero-point vibrational energy (Hartree): 0.125686
Internal energy at 0 K (Hartree): -434.098691
Internal energy at 298.15 K (Hartree): -434.090971
Enthalpy at 298.15 K (Hartree): -434.090027
Free energy at 298.15 K (Hartree): -434.13091
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1598.113565822
Atomization energy at 298.15 K (kcal/mol): -1607.4891777911
Atomization enthalpy at 298.15 K (kcal/mol): -1616.379097794
Atomization free energy at 298.15 K (kcal/mol): -1488.208502017