Molecule SMILES: C1CC2(CC2)NC1=O
Rotational constants A, B, C (GHz): 4.47476, 1.57759, 1.32408
Dipole moment mu (Debye): 3.75
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 943.4712
Zero-point vibrational energy (Hartree): 0.14364
Internal energy at 0 K (Hartree): -363.899108
Internal energy at 298.15 K (Hartree): -363.89192
Enthalpy at 298.15 K (Hartree): -363.890976
Free energy at 298.15 K (Hartree): -363.93057
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1673.9298307111
Atomization energy at 298.15 K (kcal/mol): -1684.528457721
Atomization enthalpy at 298.15 K (kcal/mol): -1694.012001238
Atomization free energy at 298.15 K (kcal/mol): -1559.9221130641