Molecule SMILES: OC1C2C1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.11561, 1.76462, 1.03463
Dipole moment mu (Debye): 1.1837
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1093.2548
Zero-point vibrational energy (Hartree): 0.114004
Internal energy at 0 K (Hartree): -453.979031
Internal energy at 298.15 K (Hartree): -453.971515
Enthalpy at 298.15 K (Hartree): -453.970571
Free energy at 298.15 K (Hartree): -454.011009
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1535.2967773771
Atomization energy at 298.15 K (kcal/mol): -1543.9118484381
Atomization enthalpy at 298.15 K (kcal/mol): -1552.2087724361
Atomization free energy at 298.15 K (kcal/mol): -1431.978048036