Molecule SMILES: CC1C(=O)NC=C1CO
Rotational constants A, B, C (GHz): 3.20818, 1.13946, 0.88047
Dipole moment mu (Debye): 3.5856
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1289.1439
Zero-point vibrational energy (Hartree): 0.146952
Internal energy at 0 K (Hartree): -439.128301
Internal energy at 298.15 K (Hartree): -439.118921
Enthalpy at 298.15 K (Hartree): -439.117977
Free energy at 298.15 K (Hartree): -439.162872
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1777.2265972371
Atomization energy at 298.15 K (kcal/mol): -1787.338277263
Atomization enthalpy at 298.15 K (kcal/mol): -1797.414189276
Atomization free energy at 298.15 K (kcal/mol): -1655.786662994