Molecule SMILES: OCC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.3242, 1.1049, 1.03694
Dipole moment mu (Debye): 3.3777
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1236.4909
Zero-point vibrational energy (Hartree): 0.172138
Internal energy at 0 K (Hartree): -440.255278
Internal energy at 298.15 K (Hartree): -440.246657
Enthalpy at 298.15 K (Hartree): -440.245713
Free energy at 298.15 K (Hartree): -440.289131
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1856.563187616
Atomization energy at 298.15 K (kcal/mol): -1868.9282524611
Atomization enthalpy at 298.15 K (kcal/mol): -1880.190156484
Atomization free energy at 298.15 K (kcal/mol): -1721.3017401391