Molecule SMILES: COCC1C2C(C)CN12
Rotational constants A, B, C (GHz): 2.95724, 0.98788, 0.87979
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1447.6849
Zero-point vibrational energy (Hartree): 0.193579
Internal energy at 0 K (Hartree): -404.283244
Internal energy at 298.15 K (Hartree): -404.273661
Enthalpy at 298.15 K (Hartree): -404.272716
Free energy at 298.15 K (Hartree): -404.318307
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -2010.4453371591
Atomization energy at 298.15 K (kcal/mol): -2023.984471343
Atomization enthalpy at 298.15 K (kcal/mol): -2036.431739867
Atomization free energy at 298.15 K (kcal/mol): -1862.8282374721