Molecule SMILES: CCN1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.81876, 1.27073, 1.0235
Dipole moment mu (Debye): 4.1941
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1211.7131
Zero-point vibrational energy (Hartree): 0.147051
Internal energy at 0 K (Hartree): -439.121212
Internal energy at 298.15 K (Hartree): -439.112024
Enthalpy at 298.15 K (Hartree): -439.111079
Free energy at 298.15 K (Hartree): -439.156054
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1772.7781859361
Atomization energy at 298.15 K (kcal/mol): -1783.0103476901
Atomization enthalpy at 298.15 K (kcal/mol): -1793.085632194
Atomization free energy at 298.15 K (kcal/mol): -1651.508306632