Molecule SMILES: OCC1C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.48304, 1.39152, 1.07259
Dipole moment mu (Debye): 3.2153
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1153.1813
Zero-point vibrational energy (Hartree): 0.146227
Internal energy at 0 K (Hartree): -438.964797
Internal energy at 298.15 K (Hartree): -438.956207
Enthalpy at 298.15 K (Hartree): -438.955263
Free energy at 298.15 K (Hartree): -438.998056
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1674.626365701
Atomization energy at 298.15 K (kcal/mol): -1685.2337778371
Atomization enthalpy at 298.15 K (kcal/mol): -1695.30968985
Atomization free energy at 298.15 K (kcal/mol): -1552.3631396501