Molecule SMILES: NCC1N=C(N)NC1=O
Rotational constants A, B, C (GHz): 2.28938, 1.42498, 0.9203
Dipole moment mu (Debye): 4.7926
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1236.7121
Zero-point vibrational energy (Hartree): 0.138198
Internal energy at 0 K (Hartree): -451.376084
Internal energy at 298.15 K (Hartree): -451.367328
Enthalpy at 298.15 K (Hartree): -451.366384
Free energy at 298.15 K (Hartree): -451.409599
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1623.233378601
Atomization energy at 298.15 K (kcal/mol): -1632.846816481
Atomization enthalpy at 298.15 K (kcal/mol): -1642.329732489
Atomization free energy at 298.15 K (kcal/mol): -1507.147978655