Molecule SMILES: OC(CC1CO1)C1CN1
Rotational constants A, B, C (GHz): 3.37397, 0.83982, 0.75167
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1550.9342
Zero-point vibrational energy (Hartree): 0.169854
Internal energy at 0 K (Hartree): -440.223509
Internal energy at 298.15 K (Hartree): -440.213976
Enthalpy at 298.15 K (Hartree): -440.213032
Free energy at 298.15 K (Hartree): -440.259014
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -1836.6278541951
Atomization energy at 298.15 K (kcal/mol): -1848.420630832
Atomization enthalpy at 298.15 K (kcal/mol): -1859.682534855
Atomization free energy at 298.15 K (kcal/mol): -1702.4030515861