Molecule SMILES: CC(O)C1=C(N)N=CN1
Rotational constants A, B, C (GHz): 2.5504, 1.46262, 0.98059
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1187.0984
Zero-point vibrational energy (Hartree): 0.149045
Internal energy at 0 K (Hartree): -435.302717
Internal energy at 298.15 K (Hartree): -435.293687
Enthalpy at 298.15 K (Hartree): -435.292743
Free energy at 298.15 K (Hartree): -435.336653
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1725.799097142
Atomization energy at 298.15 K (kcal/mol): -1736.129777809
Atomization enthalpy at 298.15 K (kcal/mol): -1746.205689822
Atomization free energy at 298.15 K (kcal/mol): -1603.600504518