Molecule SMILES: CCC(CN1CC1)C=O
Rotational constants A, B, C (GHz): 2.83011, 0.89814, 0.76603
Dipole moment mu (Debye): 3.4879
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1583.1348
Zero-point vibrational energy (Hartree): 0.191943
Internal energy at 0 K (Hartree): -404.328442
Internal energy at 298.15 K (Hartree): -404.318106
Enthalpy at 298.15 K (Hartree): -404.317162
Free energy at 298.15 K (Hartree): -404.364854
Heat capacity at 298.15 K (cal/mol K): 36.655
Atomization energy at 0 K (kcal/mol): -2038.807488941
Atomization energy at 298.15 K (kcal/mol): -2051.8741088481
Atomization enthalpy at 298.15 K (kcal/mol): -2064.322004881
Atomization free energy at 298.15 K (kcal/mol): -1892.036898895