Molecule SMILES: CC(=O)C1(CCN1)C=O
Rotational constants A, B, C (GHz): 2.06276, 1.63702, 1.21895
Dipole moment mu (Debye): 2.5547
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1099.3652
Zero-point vibrational energy (Hartree): 0.145299
Internal energy at 0 K (Hartree): -439.084984
Internal energy at 298.15 K (Hartree): -439.075597
Enthalpy at 298.15 K (Hartree): -439.074653
Free energy at 298.15 K (Hartree): -439.119635
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1750.0447898841
Atomization energy at 298.15 K (kcal/mol): -1760.152077347
Atomization enthalpy at 298.15 K (kcal/mol): -1770.22798936
Atomization free energy at 298.15 K (kcal/mol): -1628.6550563611