Molecule SMILES: OC1C(=O)NC11CC1
Rotational constants A, B, C (GHz): 3.71127, 1.78523, 1.37504
Dipole moment mu (Debye): 2.6139
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 889.4345
Zero-point vibrational energy (Hartree): 0.117725
Internal energy at 0 K (Hartree): -399.791792
Internal energy at 298.15 K (Hartree): -399.783951
Enthalpy at 298.15 K (Hartree): -399.783007
Free energy at 298.15 K (Hartree): -399.824088
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1470.254842018
Atomization energy at 298.15 K (kcal/mol): -1478.665972654
Atomization enthalpy at 298.15 K (kcal/mol): -1486.963524161
Atomization free energy at 298.15 K (kcal/mol): -1369.885404977