Molecule SMILES: CC1=C(C(=O)NCC1)C
Rotational constants A, B, C (GHz): 2.11341, 1.74342, 0.99485
Dipole moment mu (Debye): 4.0278
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1210.3819
Zero-point vibrational energy (Hartree): 0.171511
Internal energy at 0 K (Hartree): -403.214685
Internal energy at 298.15 K (Hartree): -403.205297
Enthalpy at 298.15 K (Hartree): -403.204353
Free energy at 298.15 K (Hartree): -403.249299
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1967.766567542
Atomization energy at 298.15 K (kcal/mol): -1979.650960493
Atomization enthalpy at 298.15 K (kcal/mol): -1990.912864516
Atomization free energy at 298.15 K (kcal/mol): -1833.2386780861