Molecule SMILES: NC(=O)C1CCCOC1
Rotational constants A, B, C (GHz): 3.2944, 1.04721, 0.9535
Dipole moment mu (Debye): 2.9209
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1301.115
Zero-point vibrational energy (Hartree): 0.172657
Internal energy at 0 K (Hartree): -440.332195
Internal energy at 298.15 K (Hartree): -440.323148
Enthalpy at 298.15 K (Hartree): -440.322204
Free energy at 298.15 K (Hartree): -440.366868
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1904.8292973691
Atomization energy at 298.15 K (kcal/mol): -1916.92704338
Atomization enthalpy at 298.15 K (kcal/mol): -1928.188947403
Atomization free energy at 298.15 K (kcal/mol): -1770.0824072721