Molecule SMILES: CC1=C(NC(=O)CC1)C
Rotational constants A, B, C (GHz): 2.66338, 1.3501, 0.93006
Dipole moment mu (Debye): 3.5278
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1275.9027
Zero-point vibrational energy (Hartree): 0.171213
Internal energy at 0 K (Hartree): -403.218389
Internal energy at 298.15 K (Hartree): -403.209112
Enthalpy at 298.15 K (Hartree): -403.208168
Free energy at 298.15 K (Hartree): -403.25231
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1970.090860878
Atomization energy at 298.15 K (kcal/mol): -1982.0449073281
Atomization enthalpy at 298.15 K (kcal/mol): -1993.306811351
Atomization free energy at 298.15 K (kcal/mol): -1835.1281076851