Molecule SMILES: COCC1(C)CN2CC12
Rotational constants A, B, C (GHz): 3.13442, 1.05593, 0.94958
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1357.0468
Zero-point vibrational energy (Hartree): 0.193256
Internal energy at 0 K (Hartree): -404.289124
Internal energy at 298.15 K (Hartree): -404.279652
Enthalpy at 298.15 K (Hartree): -404.278707
Free energy at 298.15 K (Hartree): -404.323519
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -2014.1350900791
Atomization energy at 298.15 K (kcal/mol): -2027.743877762
Atomization enthalpy at 298.15 K (kcal/mol): -2040.191146286
Atomization free energy at 298.15 K (kcal/mol): -1866.09881438