Molecule SMILES: COCC1C2CC(C)N12
Rotational constants A, B, C (GHz): 2.76817, 1.16566, 0.97622
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1323.3603
Zero-point vibrational energy (Hartree): 0.193679
Internal energy at 0 K (Hartree): -404.283823
Internal energy at 298.15 K (Hartree): -404.274319
Enthalpy at 298.15 K (Hartree): -404.273375
Free energy at 298.15 K (Hartree): -404.318321
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -2010.8086648701
Atomization energy at 298.15 K (kcal/mol): -2024.3973722651
Atomization enthalpy at 298.15 K (kcal/mol): -2036.845268298
Atomization free energy at 298.15 K (kcal/mol): -1862.8370225981