Molecule SMILES: N=COCC1=NNN=C1
Rotational constants A, B, C (GHz): 6.41716, 0.77087, 0.69929
Dipole moment mu (Debye): 3.2318
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1514.7553
Zero-point vibrational energy (Hartree): 0.11432
Internal energy at 0 K (Hartree): -450.11815
Internal energy at 298.15 K (Hartree): -450.109842
Enthalpy at 298.15 K (Hartree): -450.108898
Free energy at 298.15 K (Hartree): -450.154207
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1461.720092109
Atomization energy at 298.15 K (kcal/mol): -1469.837548533
Atomization enthalpy at 298.15 K (kcal/mol): -1478.134472531
Atomization free energy at 298.15 K (kcal/mol): -1360.600781813