Molecule SMILES: OC1COC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.12447, 1.40511, 1.0004
Dipole moment mu (Debye): 0.7406
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1121.2977
Zero-point vibrational energy (Hartree): 0.126584
Internal energy at 0 K (Hartree): -471.233621
Internal energy at 298.15 K (Hartree): -471.225807
Enthalpy at 298.15 K (Hartree): -471.224863
Free energy at 298.15 K (Hartree): -471.266088
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1546.1075024291
Atomization energy at 298.15 K (kcal/mol): -1555.423501043
Atomization enthalpy at 298.15 K (kcal/mol): -1564.313421046
Atomization free energy at 298.15 K (kcal/mol): -1436.102037184