Molecule SMILES: O=C1CC(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.76121, 1.02952, 0.91945
Dipole moment mu (Debye): 4.4584
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1279.4991
Zero-point vibrational energy (Hartree): 0.149344
Internal energy at 0 K (Hartree): -439.100699
Internal energy at 298.15 K (Hartree): -439.092702
Enthalpy at 298.15 K (Hartree): -439.091758
Free energy at 298.15 K (Hartree): -439.134129
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1759.9060938191
Atomization energy at 298.15 K (kcal/mol): -1770.8856187921
Atomization enthalpy at 298.15 K (kcal/mol): -1780.961530805
Atomization free energy at 298.15 K (kcal/mol): -1637.750171807