Molecule SMILES: COCC1(C)C2CCN12
Rotational constants A, B, C (GHz): 2.62447, 1.23924, 1.00041
Dipole moment mu (Debye): 2.4465
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1301.7866
Zero-point vibrational energy (Hartree): 0.193325
Internal energy at 0 K (Hartree): -404.289191
Internal energy at 298.15 K (Hartree): -404.279695
Enthalpy at 298.15 K (Hartree): -404.278751
Free energy at 298.15 K (Hartree): -404.323662
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -2014.1771331821
Atomization energy at 298.15 K (kcal/mol): -2027.770860649
Atomization enthalpy at 298.15 K (kcal/mol): -2040.218756682
Atomization free energy at 298.15 K (kcal/mol): -1866.1885481671