Molecule SMILES: O=CC1CC11NCC1=O
Rotational constants A, B, C (GHz): 3.03353, 1.0872, 1.00235
Dipole moment mu (Debye): 4.2135
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1217.3635
Zero-point vibrational energy (Hartree): 0.122642
Internal energy at 0 K (Hartree): -437.869405
Internal energy at 298.15 K (Hartree): -437.861029
Enthalpy at 298.15 K (Hartree): -437.860085
Free energy at 298.15 K (Hartree): -437.903064
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1615.109647087
Atomization energy at 298.15 K (kcal/mol): -1624.074240661
Atomization enthalpy at 298.15 K (kcal/mol): -1632.964160664
Atomization free energy at 298.15 K (kcal/mol): -1506.4683864081