Molecule SMILES: CC1=C(C(=O)NC1)CO
Rotational constants A, B, C (GHz): 2.1738, 1.58184, 0.93394
Dipole moment mu (Debye): 2.8419
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1222.7403
Zero-point vibrational energy (Hartree): 0.146957
Internal energy at 0 K (Hartree): -439.137805
Internal energy at 298.15 K (Hartree): -439.128164
Enthalpy at 298.15 K (Hartree): -439.12722
Free energy at 298.15 K (Hartree): -439.173531
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1783.1904427731
Atomization energy at 298.15 K (kcal/mol): -1793.1383429501
Atomization enthalpy at 298.15 K (kcal/mol): -1803.2142549631
Atomization free energy at 298.15 K (kcal/mol): -1662.4752814251