Molecule SMILES: CCC(C)C1CNC1=O
Rotational constants A, B, C (GHz): 2.91654, 1.01411, 0.80416
Dipole moment mu (Debye): 3.4942
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1477.0113
Zero-point vibrational energy (Hartree): 0.193589
Internal energy at 0 K (Hartree): -404.382688
Internal energy at 298.15 K (Hartree): -404.372615
Enthalpy at 298.15 K (Hartree): -404.371671
Free energy at 298.15 K (Hartree): -404.417986
Heat capacity at 298.15 K (cal/mol K): 36.797
Atomization energy at 0 K (kcal/mol): -2072.847342155
Atomization energy at 298.15 K (kcal/mol): -2086.0789969291
Atomization enthalpy at 298.15 K (kcal/mol): -2098.526892962
Atomization free energy at 298.15 K (kcal/mol): -1925.3777070831