Molecule SMILES: CC1=CC(=O)NCCC1
Rotational constants A, B, C (GHz): 2.17278, 1.51966, 0.94285
Dipole moment mu (Debye): 4.4982
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1265.5337
Zero-point vibrational energy (Hartree): 0.172813
Internal energy at 0 K (Hartree): -403.202272
Internal energy at 298.15 K (Hartree): -403.193463
Enthalpy at 298.15 K (Hartree): -403.192519
Free energy at 298.15 K (Hartree): -403.235978
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1959.977298325
Atomization energy at 298.15 K (kcal/mol): -1972.2250189871
Atomization enthalpy at 298.15 K (kcal/mol): -1983.48692301
Atomization free energy at 298.15 K (kcal/mol): -1824.879630697