Molecule SMILES: COC1OCCN2CC12
Rotational constants A, B, C (GHz): 2.51803, 1.61773, 1.25504
Dipole moment mu (Debye): 1.0977
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1080.6287
Zero-point vibrational energy (Hartree): 0.172181
Internal energy at 0 K (Hartree): -440.244457
Internal energy at 298.15 K (Hartree): -440.236112
Enthalpy at 298.15 K (Hartree): -440.235168
Free energy at 298.15 K (Hartree): -440.277393
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1849.7729127271
Atomization energy at 298.15 K (kcal/mol): -1862.311170056
Atomization enthalpy at 298.15 K (kcal/mol): -1873.573074079
Atomization free energy at 298.15 K (kcal/mol): -1713.936039497