Molecule SMILES: CC1=NCC(=N)OCO1
Rotational constants A, B, C (GHz): 3.18901, 1.3295, 1.05508
Dipole moment mu (Debye): 3.0676
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1146.8807
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -455.162759
Internal energy at 298.15 K (Hartree): -455.154516
Enthalpy at 298.15 K (Hartree): -455.153571
Free energy at 298.15 K (Hartree): -455.195945
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1650.245131015
Atomization energy at 298.15 K (kcal/mol): -1660.181108521
Atomization enthalpy at 298.15 K (kcal/mol): -1669.66339702
Atomization free energy at 298.15 K (kcal/mol): -1534.313470774