Molecule SMILES: CN=CN(C=NC)C=O
Rotational constants A, B, C (GHz): 1.99907, 1.0644, 0.70059
Dipole moment mu (Debye): 2.3972
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1602.5653
Zero-point vibrational energy (Hartree): 0.145553
Internal energy at 0 K (Hartree): -435.291763
Internal energy at 298.15 K (Hartree): -435.281688
Enthalpy at 298.15 K (Hartree): -435.280744
Free energy at 298.15 K (Hartree): -435.327258
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1718.925363556
Atomization energy at 298.15 K (kcal/mol): -1728.600297318
Atomization enthalpy at 298.15 K (kcal/mol): -1738.676209331
Atomization free energy at 298.15 K (kcal/mol): -1597.705057463