Molecule SMILES: COC1CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.0761, 0.95514, 0.81522
Dipole moment mu (Debye): 3.7182
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1409.7995
Zero-point vibrational energy (Hartree): 0.172182
Internal energy at 0 K (Hartree): -440.323846
Internal energy at 298.15 K (Hartree): -440.314773
Enthalpy at 298.15 K (Hartree): -440.313829
Free energy at 298.15 K (Hartree): -440.358198
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1899.5902247281
Atomization energy at 298.15 K (kcal/mol): -1911.671655505
Atomization enthalpy at 298.15 K (kcal/mol): -1922.933559528
Atomization free energy at 298.15 K (kcal/mol): -1764.6419042421