Molecule SMILES: OC1C2NC=CC(=O)C12
Rotational constants A, B, C (GHz): 2.40276, 1.78696, 1.41454
Dipole moment mu (Debye): 4.9359
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 953.4153
Zero-point vibrational energy (Hartree): 0.126017
Internal energy at 0 K (Hartree): -437.896687
Internal energy at 298.15 K (Hartree): -437.889106
Enthalpy at 298.15 K (Hartree): -437.888162
Free energy at 298.15 K (Hartree): -437.92854
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1632.229347625
Atomization energy at 298.15 K (kcal/mol): -1641.6928108541
Atomization enthalpy at 298.15 K (kcal/mol): -1650.582730857
Atomization free energy at 298.15 K (kcal/mol): -1522.454805692