Molecule SMILES: CN1CC2OC3C1C23O
Rotational constants A, B, C (GHz): 2.64054, 1.64948, 1.39741
Dipole moment mu (Debye): 1.4618
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1000.7009
Zero-point vibrational energy (Hartree): 0.147771
Internal energy at 0 K (Hartree): -439.015049
Internal energy at 298.15 K (Hartree): -439.007412
Enthalpy at 298.15 K (Hartree): -439.006468
Free energy at 298.15 K (Hartree): -439.046832
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1706.159947969
Atomization energy at 298.15 K (kcal/mol): -1717.365376182
Atomization enthalpy at 298.15 K (kcal/mol): -1727.441288195
Atomization free energy at 298.15 K (kcal/mol): -1582.970518634