Molecule SMILES: NC1=NC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.93748, 1.72613, 1.18763
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 993.3863
Zero-point vibrational energy (Hartree): 0.114164
Internal energy at 0 K (Hartree): -453.972202
Internal energy at 298.15 K (Hartree): -453.964847
Enthalpy at 298.15 K (Hartree): -453.963903
Free energy at 298.15 K (Hartree): -454.003908
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1531.011518416
Atomization energy at 298.15 K (kcal/mol): -1539.7276184261
Atomization enthalpy at 298.15 K (kcal/mol): -1548.024542424
Atomization free energy at 298.15 K (kcal/mol): -1427.522106627