Molecule SMILES: N=CN1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.6283, 1.25606, 0.93855
Dipole moment mu (Debye): 2.665
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1171.0583
Zero-point vibrational energy (Hartree): 0.114477
Internal energy at 0 K (Hartree): -450.182397
Internal energy at 298.15 K (Hartree): -450.174295
Enthalpy at 298.15 K (Hartree): -450.173351
Free energy at 298.15 K (Hartree): -450.215716
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1502.035662832
Atomization energy at 298.15 K (kcal/mol): -1510.28238611
Atomization enthalpy at 298.15 K (kcal/mol): -1518.579310108
Atomization free energy at 298.15 K (kcal/mol): -1399.198232894