Molecule SMILES: CCC(=O)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.61735, 0.98669, 0.82114
Dipole moment mu (Debye): 0.4301
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1367.0222
Zero-point vibrational energy (Hartree): 0.137234
Internal energy at 0 K (Hartree): -418.079423
Internal energy at 298.15 K (Hartree): -418.070929
Enthalpy at 298.15 K (Hartree): -418.069984
Free energy at 298.15 K (Hartree): -418.113696
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1734.6268937541
Atomization energy at 298.15 K (kcal/mol): -1744.40599401
Atomization enthalpy at 298.15 K (kcal/mol): -1753.888282509
Atomization free energy at 298.15 K (kcal/mol): -1619.633359468