Molecule SMILES: C1C=C(CN=CO1)C=O
Rotational constants A, B, C (GHz): 3.41228, 1.19278, 0.90546
Dipole moment mu (Debye): 3.6718
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1216.8649
Zero-point vibrational energy (Hartree): 0.124394
Internal energy at 0 K (Hartree): -437.894199
Internal energy at 298.15 K (Hartree): -437.886019
Enthalpy at 298.15 K (Hartree): -437.885075
Free energy at 298.15 K (Hartree): -437.927991
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1630.6681052331
Atomization energy at 298.15 K (kcal/mol): -1639.7556905711
Atomization enthalpy at 298.15 K (kcal/mol): -1648.645610574
Atomization free energy at 298.15 K (kcal/mol): -1522.1103032511