Molecule SMILES: NC1=C(N)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.47424, 1.74203, 1.02492
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1070.506
Zero-point vibrational energy (Hartree): 0.102605
Internal energy at 0 K (Hartree): -470.072096
Internal energy at 298.15 K (Hartree): -470.064041
Enthalpy at 298.15 K (Hartree): -470.063097
Free energy at 298.15 K (Hartree): -470.104397
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1445.091731118
Atomization energy at 298.15 K (kcal/mol): -1452.479394575
Atomization enthalpy at 298.15 K (kcal/mol): -1460.183322568
Atomization free energy at 298.15 K (kcal/mol): -1348.353061151