Molecule SMILES: CN=COCC(O)C#N
Rotational constants A, B, C (GHz): 2.65189, 0.90219, 0.8318
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1462.9984
Zero-point vibrational energy (Hartree): 0.134027
Internal energy at 0 K (Hartree): -455.143139
Internal energy at 298.15 K (Hartree): -455.133205
Enthalpy at 298.15 K (Hartree): -455.13226
Free energy at 298.15 K (Hartree): -455.178964
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1637.9334044351
Atomization energy at 298.15 K (kcal/mol): -1646.808264222
Atomization enthalpy at 298.15 K (kcal/mol): -1656.290552721
Atomization free energy at 298.15 K (kcal/mol): -1523.657740445