Molecule SMILES: O=C1COC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.09723, 1.3411, 1.12326
Dipole moment mu (Debye): 2.1049
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1089.3323
Zero-point vibrational energy (Hartree): 0.12502
Internal energy at 0 K (Hartree): -475.025139
Internal energy at 298.15 K (Hartree): -475.017253
Enthalpy at 298.15 K (Hartree): -475.016308
Free energy at 298.15 K (Hartree): -475.059504
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1576.1582809301
Atomization energy at 298.15 K (kcal/mol): -1585.429726405
Atomization enthalpy at 298.15 K (kcal/mol): -1594.319018899
Atomization free energy at 298.15 K (kcal/mol): -1467.704017933