Molecule SMILES: NC1=NC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.76526, 1.70728, 1.19053
Dipole moment mu (Debye): 1.1641
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1000.5644
Zero-point vibrational energy (Hartree): 0.112543
Internal energy at 0 K (Hartree): -453.957364
Internal energy at 298.15 K (Hartree): -453.949246
Enthalpy at 298.15 K (Hartree): -453.948302
Free energy at 298.15 K (Hartree): -453.989689
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1521.700539874
Atomization energy at 298.15 K (kcal/mol): -1529.937850517
Atomization enthalpy at 298.15 K (kcal/mol): -1538.234774515
Atomization free energy at 298.15 K (kcal/mol): -1418.599556156