Molecule SMILES: C1COC(O1)C(=O)N
Rotational constants A, B, C (GHz): 4.10139, 1.64572, 1.43036
Dipole moment mu (Debye): 4.5044
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 883.6231
Zero-point vibrational energy (Hartree): 0.119724
Internal energy at 0 K (Hartree): -436.961771
Internal energy at 298.15 K (Hartree): -436.954213
Enthalpy at 298.15 K (Hartree): -436.953269
Free energy at 298.15 K (Hartree): -436.994799
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1440.242341566
Atomization energy at 298.15 K (kcal/mol): -1448.83042974
Atomization enthalpy at 298.15 K (kcal/mol): -1457.127981247
Atomization free energy at 298.15 K (kcal/mol): -1340.076217441