Molecule SMILES: N=C1NC=CN=C1C=O
Rotational constants A, B, C (GHz): 2.78292, 1.57207, 1.00458
Dipole moment mu (Debye): 7.1181
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1339
Electronic spatial extent r2 (Bohr^2): 1088.301
Zero-point vibrational energy (Hartree): 0.102436
Internal energy at 0 K (Hartree): -432.897165
Internal energy at 298.15 K (Hartree): -432.889673
Enthalpy at 298.15 K (Hartree): -432.888729
Free energy at 298.15 K (Hartree): -432.929712
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1471.996807002
Atomization energy at 298.15 K (kcal/mol): -1479.738385535
Atomization enthalpy at 298.15 K (kcal/mol): -1487.442313528
Atomization free energy at 298.15 K (kcal/mol): -1375.668527921