Molecule SMILES: CCC1C(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.40791, 1.36394, 0.96929
Dipole moment mu (Debye): 3.5257
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1268.8516
Zero-point vibrational energy (Hartree): 0.170053
Internal energy at 0 K (Hartree): -403.160648
Internal energy at 298.15 K (Hartree): -403.151393
Enthalpy at 298.15 K (Hartree): -403.150449
Free energy at 298.15 K (Hartree): -403.194811
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1933.857863709
Atomization energy at 298.15 K (kcal/mol): -1945.825715357
Atomization enthalpy at 298.15 K (kcal/mol): -1957.08761938
Atomization free energy at 298.15 K (kcal/mol): -1799.0469676941