Molecule SMILES: CC(=O)C1=C(COC1)N
Rotational constants A, B, C (GHz): 2.58325, 1.44207, 0.94176
Dipole moment mu (Debye): 1.7951
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1216.483
Zero-point vibrational energy (Hartree): 0.146332
Internal energy at 0 K (Hartree): -439.125266
Internal energy at 298.15 K (Hartree): -439.115583
Enthalpy at 298.15 K (Hartree): -439.114639
Free energy at 298.15 K (Hartree): -439.161709
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1775.3221074221
Atomization energy at 298.15 K (kcal/mol): -1785.243652221
Atomization enthalpy at 298.15 K (kcal/mol): -1795.319564234
Atomization free energy at 298.15 K (kcal/mol): -1655.0568700271