Molecule SMILES: OCC1=CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.44835, 1.19115, 0.89073
Dipole moment mu (Debye): 5.0494
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1223.8571
Zero-point vibrational energy (Hartree): 0.112426
Internal energy at 0 K (Hartree): -453.967524
Internal energy at 298.15 K (Hartree): -453.95879
Enthalpy at 298.15 K (Hartree): -453.957845
Free energy at 298.15 K (Hartree): -454.001556
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1528.0760313141
Atomization energy at 298.15 K (kcal/mol): -1535.926796413
Atomization enthalpy at 298.15 K (kcal/mol): -1544.223092902
Atomization free energy at 298.15 K (kcal/mol): -1426.046205459