Molecule SMILES: NC1=NCC(O)C2OC12
Rotational constants A, B, C (GHz): 3.30824, 1.37787, 1.08676
Dipole moment mu (Debye): 1.9872
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1096.4643
Zero-point vibrational energy (Hartree): 0.137344
Internal energy at 0 K (Hartree): -455.133081
Internal energy at 298.15 K (Hartree): -455.125098
Enthalpy at 298.15 K (Hartree): -455.124154
Free energy at 298.15 K (Hartree): -455.165226
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1631.621918913
Atomization energy at 298.15 K (kcal/mol): -1641.721048759
Atomization enthalpy at 298.15 K (kcal/mol): -1651.203964767
Atomization free energy at 298.15 K (kcal/mol): -1515.037021803