Molecule SMILES: NC(=O)OCC1CCO1
Rotational constants A, B, C (GHz): 4.91927, 0.74148, 0.68218
Dipole moment mu (Debye): 1.5593
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1631.057
Zero-point vibrational energy (Hartree): 0.147237
Internal energy at 0 K (Hartree): -476.243795
Internal energy at 298.15 K (Hartree): -476.234457
Enthalpy at 298.15 K (Hartree): -476.233513
Free energy at 298.15 K (Hartree): -476.280054
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1713.02426892
Atomization energy at 298.15 K (kcal/mol): -1723.161676815
Atomization enthalpy at 298.15 K (kcal/mol): -1733.237588828
Atomization free energy at 298.15 K (kcal/mol): -1592.387546197