Molecule SMILES: C1CC1C(=O)N
Rotational constants A, B, C (GHz): 7.46591, 2.71457, 2.35807
Dipole moment mu (Debye): 3.4477
Isotropic polarizability alpha (Bohr^3): 50.64
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 567.2524
Zero-point vibrational energy (Hartree): 0.10842
Internal energy at 0 K (Hartree): -286.517424
Internal energy at 298.15 K (Hartree): -286.510949
Enthalpy at 298.15 K (Hartree): -286.510005
Free energy at 298.15 K (Hartree): -286.547621
Heat capacity at 298.15 K (cal/mol K): 22.773
Atomization energy at 0 K (kcal/mol): -1242.458407365
Atomization energy at 298.15 K (kcal/mol): -1249.948982298
Atomization enthalpy at 298.15 K (kcal/mol): -1257.061796813
Atomization free energy at 298.15 K (kcal/mol): -1159.282089415