Molecule SMILES: C1COCC=CNC1=O
Rotational constants A, B, C (GHz): 2.48484, 1.54776, 1.09861
Dipole moment mu (Debye): 2.5239
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1106.5598
Zero-point vibrational energy (Hartree): 0.149867
Internal energy at 0 K (Hartree): -439.106969
Internal energy at 298.15 K (Hartree): -439.098994
Enthalpy at 298.15 K (Hartree): -439.09805
Free energy at 298.15 K (Hartree): -439.139771
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1763.8405752491
Atomization energy at 298.15 K (kcal/mol): -1774.8339054201
Atomization enthalpy at 298.15 K (kcal/mol): -1784.909817433
Atomization free energy at 298.15 K (kcal/mol): -1641.290577585