Molecule SMILES: OCCC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.97552, 0.83043, 0.72553
Dipole moment mu (Debye): 4.0547
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1520.1462
Zero-point vibrational energy (Hartree): 0.147939
Internal energy at 0 K (Hartree): -439.125272
Internal energy at 298.15 K (Hartree): -439.116311
Enthalpy at 298.15 K (Hartree): -439.115367
Free energy at 298.15 K (Hartree): -439.159729
Heat capacity at 298.15 K (cal/mol K): 32.532
Atomization energy at 0 K (kcal/mol): -1775.325872476
Atomization energy at 298.15 K (kcal/mol): -1785.700478773
Atomization enthalpy at 298.15 K (kcal/mol): -1795.776390786
Atomization free energy at 298.15 K (kcal/mol): -1653.814402207