Molecule SMILES: CC1CN1CCCC=O
Rotational constants A, B, C (GHz): 5.17719, 0.54063, 0.52056
Dipole moment mu (Debye): 3.0562
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 2127.1965
Zero-point vibrational energy (Hartree): 0.191665
Internal energy at 0 K (Hartree): -404.329187
Internal energy at 298.15 K (Hartree): -404.318689
Enthalpy at 298.15 K (Hartree): -404.317744
Free energy at 298.15 K (Hartree): -404.366388
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -2039.274983146
Atomization energy at 298.15 K (kcal/mol): -2052.2399465951
Atomization enthalpy at 298.15 K (kcal/mol): -2064.687215119
Atomization free energy at 298.15 K (kcal/mol): -1892.999497701