Molecule SMILES: OC1C2C1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.27424, 1.89721, 1.34851
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 946.0208
Zero-point vibrational energy (Hartree): 0.101592
Internal energy at 0 K (Hartree): -473.854606
Internal energy at 298.15 K (Hartree): -473.847368
Enthalpy at 298.15 K (Hartree): -473.846424
Free energy at 298.15 K (Hartree): -473.88641
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1469.4899085471
Atomization energy at 298.15 K (kcal/mol): -1477.3908743661
Atomization enthalpy at 298.15 K (kcal/mol): -1485.0948023591
Atomization free energy at 298.15 K (kcal/mol): -1372.799556773