Molecule SMILES: CC1(CCCNC1=O)C
Rotational constants A, B, C (GHz): 2.17664, 1.6425, 1.20498
Dipole moment mu (Debye): 3.5945
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1147.5567
Zero-point vibrational energy (Hartree): 0.195686
Internal energy at 0 K (Hartree): -404.410401
Internal energy at 298.15 K (Hartree): -404.401198
Enthalpy at 298.15 K (Hartree): -404.400254
Free energy at 298.15 K (Hartree): -404.443961
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -2090.237499072
Atomization energy at 298.15 K (kcal/mol): -2104.0150866761
Atomization enthalpy at 298.15 K (kcal/mol): -2116.462982709
Atomization free energy at 298.15 K (kcal/mol): -1941.6772533581