Molecule SMILES: COC1CN2CC(C)C12
Rotational constants A, B, C (GHz): 2.4604, 1.44858, 1.08534
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1215.4824
Zero-point vibrational energy (Hartree): 0.194344
Internal energy at 0 K (Hartree): -404.288546
Internal energy at 298.15 K (Hartree): -404.27943
Enthalpy at 298.15 K (Hartree): -404.278486
Free energy at 298.15 K (Hartree): -404.322838
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -2013.772389877
Atomization energy at 298.15 K (kcal/mol): -2027.604570764
Atomization enthalpy at 298.15 K (kcal/mol): -2040.052466797
Atomization free energy at 298.15 K (kcal/mol): -1865.671480751