Molecule SMILES: CC1OCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.73004, 1.19831, 1.04842
Dipole moment mu (Debye): 2.4442
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1206.153
Zero-point vibrational energy (Hartree): 0.171976
Internal energy at 0 K (Hartree): -440.26376
Internal energy at 298.15 K (Hartree): -440.255504
Enthalpy at 298.15 K (Hartree): -440.25456
Free energy at 298.15 K (Hartree): -440.296366
Heat capacity at 298.15 K (cal/mol K): 32.214
Atomization energy at 0 K (kcal/mol): -1861.8857189541
Atomization energy at 298.15 K (kcal/mol): -1874.479824584
Atomization enthalpy at 298.15 K (kcal/mol): -1885.741728607
Atomization free energy at 298.15 K (kcal/mol): -1725.841767754