Molecule SMILES: C1C=C(NC1=O)CCO
Rotational constants A, B, C (GHz): 4.19314, 0.80265, 0.70791
Dipole moment mu (Debye): 3.2563
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1558.0373
Zero-point vibrational energy (Hartree): 0.147292
Internal energy at 0 K (Hartree): -439.130563
Internal energy at 298.15 K (Hartree): -439.12142
Enthalpy at 298.15 K (Hartree): -439.120476
Free energy at 298.15 K (Hartree): -439.165278
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1778.6460225951
Atomization energy at 298.15 K (kcal/mol): -1788.9064222541
Atomization enthalpy at 298.15 K (kcal/mol): -1798.982334267
Atomization free energy at 298.15 K (kcal/mol): -1657.296449648