Molecule SMILES: C1COCC(=CC1=O)N
Rotational constants A, B, C (GHz): 2.24954, 1.58875, 1.00808
Dipole moment mu (Debye): 4.7711
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1166.9664
Zero-point vibrational energy (Hartree): 0.149144
Internal energy at 0 K (Hartree): -439.10736
Internal energy at 298.15 K (Hartree): -439.099061
Enthalpy at 298.15 K (Hartree): -439.098117
Free energy at 298.15 K (Hartree): -439.140257
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1764.0859312681
Atomization energy at 298.15 K (kcal/mol): -1774.875948523
Atomization enthalpy at 298.15 K (kcal/mol): -1784.951860536
Atomization free energy at 298.15 K (kcal/mol): -1641.595546959