Molecule SMILES: O=C1OCC11C2CN1C2
Rotational constants A, B, C (GHz): 3.26429, 1.64079, 1.25853
Dipole moment mu (Debye): 4.3442
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 975.0582
Zero-point vibrational energy (Hartree): 0.125854
Internal energy at 0 K (Hartree): -437.820123
Internal energy at 298.15 K (Hartree): -437.81329
Enthalpy at 298.15 K (Hartree): -437.812345
Free energy at 298.15 K (Hartree): -437.851455
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1584.1847485491
Atomization energy at 298.15 K (kcal/mol): -1594.11758851
Atomization enthalpy at 298.15 K (kcal/mol): -1603.006881004
Atomization free energy at 298.15 K (kcal/mol): -1474.083274427