Molecule SMILES: C1C(CC1=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.85334, 0.77669, 0.71362
Dipole moment mu (Debye): 5.4464
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1538.8407
Zero-point vibrational energy (Hartree): 0.145379
Internal energy at 0 K (Hartree): -439.131635
Internal energy at 298.15 K (Hartree): -439.121953
Enthalpy at 298.15 K (Hartree): -439.121009
Free energy at 298.15 K (Hartree): -439.1684
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1779.3187122431
Atomization energy at 298.15 K (kcal/mol): -1789.240884551
Atomization enthalpy at 298.15 K (kcal/mol): -1799.316796564
Atomization free energy at 298.15 K (kcal/mol): -1659.255532746