Molecule SMILES: N=C1CCCOC(=O)N1
Rotational constants A, B, C (GHz): 2.24666, 1.69572, 1.01779
Dipole moment mu (Debye): 3.1295
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1131.3901
Zero-point vibrational energy (Hartree): 0.138675
Internal energy at 0 K (Hartree): -455.195533
Internal energy at 298.15 K (Hartree): -455.187609
Enthalpy at 298.15 K (Hartree): -455.186664
Free energy at 298.15 K (Hartree): -455.228728
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1670.8111109811
Atomization energy at 298.15 K (kcal/mol): -1680.947263858
Atomization enthalpy at 298.15 K (kcal/mol): -1690.429552357
Atomization free energy at 298.15 K (kcal/mol): -1554.885098321