Molecule SMILES: OCC1NC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.61035, 1.3854, 1.01351
Dipole moment mu (Debye): 5.308
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1155.5648
Zero-point vibrational energy (Hartree): 0.135768
Internal energy at 0 K (Hartree): -455.121738
Internal energy at 298.15 K (Hartree): -455.112901
Enthalpy at 298.15 K (Hartree): -455.111957
Free energy at 298.15 K (Hartree): -455.155561
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1624.504084326
Atomization energy at 298.15 K (kcal/mol): -1634.0673214861
Atomization enthalpy at 298.15 K (kcal/mol): -1643.550237494
Atomization free energy at 298.15 K (kcal/mol): -1508.972147318