Molecule SMILES: C1COC(OC1)C(=O)N
Rotational constants A, B, C (GHz): 3.37458, 1.18775, 0.99546
Dipole moment mu (Debye): 4.2904
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1208.0465
Zero-point vibrational energy (Hartree): 0.148793
Internal energy at 0 K (Hartree): -476.256004
Internal energy at 298.15 K (Hartree): -476.247541
Enthalpy at 298.15 K (Hartree): -476.246597
Free energy at 298.15 K (Hartree): -476.289718
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1720.6855263011
Atomization energy at 298.15 K (kcal/mol): -1731.372004571
Atomization enthalpy at 298.15 K (kcal/mol): -1741.447916584
Atomization free energy at 298.15 K (kcal/mol): -1598.451793173