Molecule SMILES: C1C=CN(C1=O)C=O
Rotational constants A, B, C (GHz): 3.58084, 1.98708, 1.28806
Dipole moment mu (Debye): 3.3822
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 869.5272
Zero-point vibrational energy (Hartree): 0.096147
Internal energy at 0 K (Hartree): -398.668608
Internal energy at 298.15 K (Hartree): -398.661919
Enthalpy at 298.15 K (Hartree): -398.660975
Free energy at 298.15 K (Hartree): -398.699663
Heat capacity at 298.15 K (cal/mol K): 24.435
Atomization energy at 0 K (kcal/mol): -1393.298393276
Atomization energy at 298.15 K (kcal/mol): -1400.655308792
Atomization enthalpy at 298.15 K (kcal/mol): -1407.766868289
Atomization free energy at 298.15 K (kcal/mol): -1305.521179338