Molecule SMILES: C1CC(=O)C(=C1N)CO
Rotational constants A, B, C (GHz): 2.18242, 1.57339, 0.95544
Dipole moment mu (Debye): 4.9988
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1205.5401
Zero-point vibrational energy (Hartree): 0.148636
Internal energy at 0 K (Hartree): -439.137314
Internal energy at 298.15 K (Hartree): -439.128403
Enthalpy at 298.15 K (Hartree): -439.127459
Free energy at 298.15 K (Hartree): -439.170998
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1782.882335854
Atomization energy at 298.15 K (kcal/mol): -1793.288317601
Atomization enthalpy at 298.15 K (kcal/mol): -1803.364229614
Atomization free energy at 298.15 K (kcal/mol): -1660.885801128