Molecule SMILES: CC1OCC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.93646, 1.35441, 1.15867
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1141.9367
Zero-point vibrational energy (Hartree): 0.170861
Internal energy at 0 K (Hartree): -440.255086
Internal energy at 298.15 K (Hartree): -440.246148
Enthalpy at 298.15 K (Hartree): -440.245204
Free energy at 298.15 K (Hartree): -440.288579
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1856.4427058881
Atomization energy at 298.15 K (kcal/mol): -1868.6088503801
Atomization enthalpy at 298.15 K (kcal/mol): -1879.870754403
Atomization free energy at 298.15 K (kcal/mol): -1720.9553551711