Molecule SMILES: CC1(CO)NC(=O)C=C1
Rotational constants A, B, C (GHz): 2.85435, 1.21606, 1.08548
Dipole moment mu (Debye): 2.9764
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1173.6875
Zero-point vibrational energy (Hartree): 0.147751
Internal energy at 0 K (Hartree): -439.130971
Internal energy at 298.15 K (Hartree): -439.122226
Enthalpy at 298.15 K (Hartree): -439.121281
Free energy at 298.15 K (Hartree): -439.16418
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1778.902046267
Atomization energy at 298.15 K (kcal/mol): -1789.412194508
Atomization enthalpy at 298.15 K (kcal/mol): -1799.487479012
Atomization free energy at 298.15 K (kcal/mol): -1656.607444766