Molecule SMILES: CCCC1CC(=O)N1C
Rotational constants A, B, C (GHz): 3.3471, 0.86219, 0.73859
Dipole moment mu (Debye): 3.8789
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1605.5055
Zero-point vibrational energy (Hartree): 0.193248
Internal energy at 0 K (Hartree): -404.384482
Internal energy at 298.15 K (Hartree): -404.374234
Enthalpy at 298.15 K (Hartree): -404.373289
Free energy at 298.15 K (Hartree): -404.420341
Heat capacity at 298.15 K (cal/mol K): 36.544
Atomization energy at 0 K (kcal/mol): -2073.9730933011
Atomization energy at 298.15 K (kcal/mol): -2087.0949340001
Atomization enthalpy at 298.15 K (kcal/mol): -2099.542202524
Atomization free energy at 298.15 K (kcal/mol): -1926.8554907781