Molecule SMILES: COCC1CC2(C)CN12
Rotational constants A, B, C (GHz): 4.92295, 0.80756, 0.75929
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1595.6525
Zero-point vibrational energy (Hartree): 0.193
Internal energy at 0 K (Hartree): -404.294721
Internal energy at 298.15 K (Hartree): -404.284991
Enthalpy at 298.15 K (Hartree): -404.284047
Free energy at 298.15 K (Hartree): -404.329666
Heat capacity at 298.15 K (cal/mol K): 35.731
Atomization energy at 0 K (kcal/mol): -2017.647257952
Atomization energy at 298.15 K (kcal/mol): -2031.0941483131
Atomization enthalpy at 298.15 K (kcal/mol): -2043.542044346
Atomization free energy at 298.15 K (kcal/mol): -1869.9561122031