Molecule SMILES: CC(O)C1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.08038, 1.46361, 1.41176
Dipole moment mu (Debye): 2.3651
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1101.2469
Zero-point vibrational energy (Hartree): 0.169871
Internal energy at 0 K (Hartree): -440.313322
Internal energy at 298.15 K (Hartree): -440.303638
Enthalpy at 298.15 K (Hartree): -440.302694
Free energy at 298.15 K (Hartree): -440.3474
Heat capacity at 298.15 K (cal/mol K): 36.291
Atomization energy at 0 K (kcal/mol): -1892.9863200121
Atomization energy at 298.15 K (kcal/mol): -1904.68434279
Atomization enthalpy at 298.15 K (kcal/mol): -1915.946246813
Atomization free energy at 298.15 K (kcal/mol): -1757.8660620601