Molecule SMILES: COCC1(C)CC2CN12
Rotational constants A, B, C (GHz): 3.11835, 1.08049, 0.97757
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1335.2751
Zero-point vibrational energy (Hartree): 0.192999
Internal energy at 0 K (Hartree): -404.291319
Internal energy at 298.15 K (Hartree): -404.28181
Enthalpy at 298.15 K (Hartree): -404.280866
Free energy at 298.15 K (Hartree): -404.325737
Heat capacity at 298.15 K (cal/mol K): 35.669
Atomization energy at 0 K (kcal/mol): -2015.5124723341
Atomization energy at 298.15 K (kcal/mol): -2029.098042184
Atomization enthalpy at 298.15 K (kcal/mol): -2041.545938217
Atomization free energy at 298.15 K (kcal/mol): -1867.4906293421