Molecule SMILES: CCC(=O)NC=NC
Rotational constants A, B, C (GHz): 8.25912, 0.79338, 0.73365
Dipole moment mu (Debye): 1.8829
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1563.0991
Zero-point vibrational energy (Hartree): 0.152211
Internal energy at 0 K (Hartree): -381.167919
Internal energy at 298.15 K (Hartree): -381.15834
Enthalpy at 298.15 K (Hartree): -381.157396
Free energy at 298.15 K (Hartree): -381.203417
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1693.664361252
Atomization energy at 298.15 K (kcal/mol): -1703.650539478
Atomization enthalpy at 298.15 K (kcal/mol): -1713.727079
Atomization free energy at 298.15 K (kcal/mol): -1575.195682124