Molecule SMILES: O=CC1CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.33702, 0.93412, 0.80878
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1362.2071
Zero-point vibrational energy (Hartree): 0.148751
Internal energy at 0 K (Hartree): -439.142026
Internal energy at 298.15 K (Hartree): -439.133444
Enthalpy at 298.15 K (Hartree): -439.1325
Free energy at 298.15 K (Hartree): -439.176291
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1785.8391582621
Atomization energy at 298.15 K (kcal/mol): -1796.4515904701
Atomization enthalpy at 298.15 K (kcal/mol): -1806.527502483
Atomization free energy at 298.15 K (kcal/mol): -1664.2072062651