Molecule SMILES: CC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.36415, 1.38553, 1.14532
Dipole moment mu (Debye): 1.6006
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1031.2248
Zero-point vibrational energy (Hartree): 0.117206
Internal energy at 0 K (Hartree): -399.803402
Internal energy at 298.15 K (Hartree): -399.795075
Enthalpy at 298.15 K (Hartree): -399.794131
Free energy at 298.15 K (Hartree): -399.837189
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1477.5402215081
Atomization energy at 298.15 K (kcal/mol): -1485.64638277
Atomization enthalpy at 298.15 K (kcal/mol): -1493.943934277
Atomization free energy at 298.15 K (kcal/mol): -1378.106400386