Molecule SMILES: COC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.28874, 1.17847, 1.09212
Dipole moment mu (Debye): 1.7311
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1210.0618
Zero-point vibrational energy (Hartree): 0.171397
Internal energy at 0 K (Hartree): -440.257334
Internal energy at 298.15 K (Hartree): -440.248553
Enthalpy at 298.15 K (Hartree): -440.247608
Free energy at 298.15 K (Hartree): -440.291458
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1857.8533461201
Atomization energy at 298.15 K (kcal/mol): -1870.1180095251
Atomization enthalpy at 298.15 K (kcal/mol): -1881.379286039
Atomization free energy at 298.15 K (kcal/mol): -1722.761953582