Molecule SMILES: O=C1OCOC2CNC12
Rotational constants A, B, C (GHz): 2.53183, 1.91458, 1.19934
Dipole moment mu (Debye): 4.4367
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 991.1418
Zero-point vibrational energy (Hartree): 0.1265
Internal energy at 0 K (Hartree): -475.021198
Internal energy at 298.15 K (Hartree): -475.014016
Enthalpy at 298.15 K (Hartree): -475.013072
Free energy at 298.15 K (Hartree): -475.053233
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1573.6852679611
Atomization energy at 298.15 K (kcal/mol): -1583.3984797721
Atomization enthalpy at 298.15 K (kcal/mol): -1592.2883997751
Atomization free energy at 298.15 K (kcal/mol): -1463.768908994