Molecule SMILES: NC(=O)C1OCC11CN1
Rotational constants A, B, C (GHz): 2.52731, 1.53525, 1.11082
Dipole moment mu (Debye): 2.2838
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1093.3088
Zero-point vibrational energy (Hartree): 0.136303
Internal energy at 0 K (Hartree): -455.127173
Internal energy at 298.15 K (Hartree): -455.118686
Enthalpy at 298.15 K (Hartree): -455.117741
Free energy at 298.15 K (Hartree): -455.160715
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1627.9145957411
Atomization energy at 298.15 K (kcal/mol): -1637.697461051
Atomization enthalpy at 298.15 K (kcal/mol): -1647.17974955
Atomization free energy at 298.15 K (kcal/mol): -1512.206328704