Molecule SMILES: OC1C2NC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.56693, 1.66067, 1.30986
Dipole moment mu (Debye): 3.3036
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1009.8214
Zero-point vibrational energy (Hartree): 0.149608
Internal energy at 0 K (Hartree): -439.051128
Internal energy at 298.15 K (Hartree): -439.043446
Enthalpy at 298.15 K (Hartree): -439.042502
Free energy at 298.15 K (Hartree): -439.082903
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1728.7998451801
Atomization energy at 298.15 K (kcal/mol): -1739.977035488
Atomization enthalpy at 298.15 K (kcal/mol): -1750.052947501
Atomization free energy at 298.15 K (kcal/mol): -1605.605395773