Molecule SMILES: N=C1NCCN1C=O
Rotational constants A, B, C (GHz): 3.67824, 1.92098, 1.29654
Dipole moment mu (Debye): 6.3959
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 896.3309
Zero-point vibrational energy (Hartree): 0.121198
Internal energy at 0 K (Hartree): -396.014622
Internal energy at 298.15 K (Hartree): -396.007396
Enthalpy at 298.15 K (Hartree): -396.006452
Free energy at 298.15 K (Hartree): -396.046415
Heat capacity at 298.15 K (cal/mol K): 26.231
Atomization energy at 0 K (kcal/mol): -1449.207562649
Atomization energy at 298.15 K (kcal/mol): -1458.003983811
Atomization enthalpy at 298.15 K (kcal/mol): -1466.301535318
Atomization free energy at 298.15 K (kcal/mol): -1348.162298415