Molecule SMILES: CNC(=O)C1OCCO1
Rotational constants A, B, C (GHz): 3.11432, 1.15472, 0.99829
Dipole moment mu (Debye): 4.492
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1246.0141
Zero-point vibrational energy (Hartree): 0.147902
Internal energy at 0 K (Hartree): -476.246647
Internal energy at 298.15 K (Hartree): -476.237486
Enthalpy at 298.15 K (Hartree): -476.236542
Free energy at 298.15 K (Hartree): -476.282355
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1714.813924588
Atomization energy at 298.15 K (kcal/mol): -1725.062401576
Atomization enthalpy at 298.15 K (kcal/mol): -1735.138313589
Atomization free energy at 298.15 K (kcal/mol): -1593.831444406