Molecule SMILES: CC12COC1CN1CC21
Rotational constants A, B, C (GHz): 2.41946, 1.82232, 1.56685
Dipole moment mu (Debye): 1.7253
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 976.2562
Zero-point vibrational energy (Hartree): 0.172734
Internal energy at 0 K (Hartree): -403.112134
Internal energy at 298.15 K (Hartree): -403.104608
Enthalpy at 298.15 K (Hartree): -403.103664
Free energy at 298.15 K (Hartree): -403.143621
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1903.4148920831
Atomization energy at 298.15 K (kcal/mol): -1916.467706792
Atomization enthalpy at 298.15 K (kcal/mol): -1927.729610815
Atomization free energy at 298.15 K (kcal/mol): -1766.924781984