Molecule SMILES: N=C1CCC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.36369, 1.75745, 1.02904
Dipole moment mu (Debye): 2.1552
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1099.2782
Zero-point vibrational energy (Hartree): 0.125945
Internal energy at 0 K (Hartree): -434.12092
Internal energy at 298.15 K (Hartree): -434.112998
Enthalpy at 298.15 K (Hartree): -434.112054
Free energy at 298.15 K (Hartree): -434.153845
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1612.062463383
Atomization energy at 298.15 K (kcal/mol): -1621.311318534
Atomization enthalpy at 298.15 K (kcal/mol): -1630.201238537
Atomization free energy at 298.15 K (kcal/mol): -1502.600420932