Molecule SMILES: N=C1CCN=CN1C=O
Rotational constants A, B, C (GHz): 2.63477, 1.56332, 1.02447
Dipole moment mu (Debye): 1.7104
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1111.5349
Zero-point vibrational energy (Hartree): 0.126519
Internal energy at 0 K (Hartree): -434.10953
Internal energy at 298.15 K (Hartree): -434.101887
Enthalpy at 298.15 K (Hartree): -434.100942
Free energy at 298.15 K (Hartree): -434.14194
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1604.915135873
Atomization energy at 298.15 K (kcal/mol): -1614.339066035
Atomization enthalpy at 298.15 K (kcal/mol): -1623.228358529
Atomization free energy at 298.15 K (kcal/mol): -1495.129926287