Molecule SMILES: C1C=C(CC(=O)N1)CO
Rotational constants A, B, C (GHz): 3.43398, 1.04402, 0.81257
Dipole moment mu (Debye): 3.449
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1359.4884
Zero-point vibrational energy (Hartree): 0.148347
Internal energy at 0 K (Hartree): -439.127432
Internal energy at 298.15 K (Hartree): -439.118465
Enthalpy at 298.15 K (Hartree): -439.117521
Free energy at 298.15 K (Hartree): -439.161951
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1776.681291916
Atomization energy at 298.15 K (kcal/mol): -1787.052133159
Atomization enthalpy at 298.15 K (kcal/mol): -1797.128045172
Atomization free energy at 298.15 K (kcal/mol): -1655.208727205