Molecule SMILES: O=C(CC1CO1)C1CN1
Rotational constants A, B, C (GHz): 5.11832, 0.74809, 0.72987
Dipole moment mu (Debye): 1.71
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1565.6014
Zero-point vibrational energy (Hartree): 0.146686
Internal energy at 0 K (Hartree): -439.049223
Internal energy at 298.15 K (Hartree): -439.040297
Enthalpy at 298.15 K (Hartree): -439.039353
Free energy at 298.15 K (Hartree): -439.084524
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1727.6044405351
Atomization energy at 298.15 K (kcal/mol): -1738.001009647
Atomization enthalpy at 298.15 K (kcal/mol): -1748.07692166
Atomization free energy at 298.15 K (kcal/mol): -1606.6225878621