Molecule SMILES: COC1CN2C1C2(C)C
Rotational constants A, B, C (GHz): 3.96376, 0.9664, 0.92576
Dipole moment mu (Debye): 2.1344
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1402.5394
Zero-point vibrational energy (Hartree): 0.192339
Internal energy at 0 K (Hartree): -404.29433
Internal energy at 298.15 K (Hartree): -404.28466
Enthalpy at 298.15 K (Hartree): -404.283716
Free energy at 298.15 K (Hartree): -404.328395
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -2017.401901933
Atomization energy at 298.15 K (kcal/mol): -2030.886442834
Atomization enthalpy at 298.15 K (kcal/mol): -2043.334338867
Atomization free energy at 298.15 K (kcal/mol): -1869.1585482641