Molecule SMILES: NC(=O)C1CC1CCO
Rotational constants A, B, C (GHz): 3.11911, 0.81676, 0.7308
Dipole moment mu (Debye): 3.7023
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1588.3739
Zero-point vibrational energy (Hartree): 0.170268
Internal energy at 0 K (Hartree): -440.305434
Internal energy at 298.15 K (Hartree): -440.295265
Enthalpy at 298.15 K (Hartree): -440.29432
Free energy at 298.15 K (Hartree): -440.341331
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -1888.03652902
Atomization energy at 298.15 K (kcal/mol): -1899.430209933
Atomization enthalpy at 298.15 K (kcal/mol): -1910.691486447
Atomization free energy at 298.15 K (kcal/mol): -1754.0577099391