Molecule SMILES: CC(=O)CCCN1CC1
Rotational constants A, B, C (GHz): 5.44501, 0.56729, 0.53414
Dipole moment mu (Debye): 3.1105
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 2093.491
Zero-point vibrational energy (Hartree): 0.191543
Internal energy at 0 K (Hartree): -404.340771
Internal energy at 298.15 K (Hartree): -404.330232
Enthalpy at 298.15 K (Hartree): -404.329288
Free energy at 298.15 K (Hartree): -404.378309
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -2046.5440474021
Atomization energy at 298.15 K (kcal/mol): -2059.4832829821
Atomization enthalpy at 298.15 K (kcal/mol): -2071.931179015
Atomization free energy at 298.15 K (kcal/mol): -1900.48003249