Molecule SMILES: NC1=NC(CC=O)CO1
Rotational constants A, B, C (GHz): 3.99898, 0.8896, 0.76119
Dipole moment mu (Debye): 4.2933
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1433.6911
Zero-point vibrational energy (Hartree): 0.136155
Internal energy at 0 K (Hartree): -455.176844
Internal energy at 298.15 K (Hartree): -455.16793
Enthalpy at 298.15 K (Hartree): -455.166986
Free energy at 298.15 K (Hartree): -455.212364
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1659.08359528
Atomization energy at 298.15 K (kcal/mol): -1668.598514247
Atomization enthalpy at 298.15 K (kcal/mol): -1678.081430255
Atomization free energy at 298.15 K (kcal/mol): -1544.616541045