Molecule SMILES: NC1COC1=O
Rotational constants A, B, C (GHz): 5.44207, 3.89064, 2.47394
Dipole moment mu (Debye): 2.9069
Isotropic polarizability alpha (Bohr^3): 42.57
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 503.6554
Zero-point vibrational energy (Hartree): 0.085902
Internal energy at 0 K (Hartree): -322.439472
Internal energy at 298.15 K (Hartree): -322.433831
Enthalpy at 298.15 K (Hartree): -322.432887
Free energy at 298.15 K (Hartree): -322.468624
Heat capacity at 298.15 K (cal/mol K): 19.618
Atomization energy at 0 K (kcal/mol): -1057.209592948
Atomization energy at 298.15 K (kcal/mol): -1063.44577739
Atomization enthalpy at 298.15 K (kcal/mol): -1069.372599895
Atomization free energy at 298.15 K (kcal/mol): -986.492466193