Molecule SMILES: C1C(CC1=O)C(=O)N
Rotational constants A, B, C (GHz): 5.65754, 1.15502, 1.13627
Dipole moment mu (Debye): 4.9504
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1047.3395
Zero-point vibrational energy (Hartree): 0.117748
Internal energy at 0 K (Hartree): -399.843849
Internal energy at 298.15 K (Hartree): -399.835718
Enthalpy at 298.15 K (Hartree): -399.834774
Free energy at 298.15 K (Hartree): -399.877584
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1502.921078031
Atomization energy at 298.15 K (kcal/mol): -1511.150231057
Atomization enthalpy at 298.15 K (kcal/mol): -1519.447782564
Atomization free energy at 298.15 K (kcal/mol): -1403.454626441