Molecule SMILES: c1c(c[nH]c1N)CC=O
Rotational constants A, B, C (GHz): 4.91419, 0.80768, 0.75401
Dipole moment mu (Debye): 4.4912
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1485.1676
Zero-point vibrational energy (Hartree): 0.136097
Internal energy at 0 K (Hartree): -418.047763
Internal energy at 298.15 K (Hartree): -418.038665
Enthalpy at 298.15 K (Hartree): -418.037721
Free energy at 298.15 K (Hartree): -418.083306
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1714.759958814
Atomization energy at 298.15 K (kcal/mol): -1724.160043634
Atomization enthalpy at 298.15 K (kcal/mol): -1733.642959642
Atomization free energy at 298.15 K (kcal/mol): -1600.563360958