Molecule SMILES: NC(=N)C1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.4582, 1.61639, 1.07122
Dipole moment mu (Debye): 4.4757
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1089.7176
Zero-point vibrational energy (Hartree): 0.124328
Internal energy at 0 K (Hartree): -471.224002
Internal energy at 298.15 K (Hartree): -471.215356
Enthalpy at 298.15 K (Hartree): -471.214412
Free energy at 298.15 K (Hartree): -471.257506
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1540.071493358
Atomization energy at 298.15 K (kcal/mol): -1548.865404484
Atomization enthalpy at 298.15 K (kcal/mol): -1557.755324487
Atomization free energy at 298.15 K (kcal/mol): -1430.716754946