Molecule SMILES: CCC(C=O)N1CC1C
Rotational constants A, B, C (GHz): 1.76997, 1.47291, 0.89616
Dipole moment mu (Debye): 2.4964
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1373.3239
Zero-point vibrational energy (Hartree): 0.191271
Internal energy at 0 K (Hartree): -404.329727
Internal energy at 298.15 K (Hartree): -404.319211
Enthalpy at 298.15 K (Hartree): -404.318267
Free energy at 298.15 K (Hartree): -404.366022
Heat capacity at 298.15 K (cal/mol K): 37.588
Atomization energy at 0 K (kcal/mol): -2039.613838006
Atomization energy at 298.15 K (kcal/mol): -2052.567506293
Atomization enthalpy at 298.15 K (kcal/mol): -2065.015402326
Atomization free energy at 298.15 K (kcal/mol): -1892.769829407