Molecule SMILES: COCC1(CC1)CC#N
Rotational constants A, B, C (GHz): 1.8288, 1.31905, 0.88679
Dipole moment mu (Debye): 3.6145
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1377.3798
Zero-point vibrational energy (Hartree): 0.169494
Internal energy at 0 K (Hartree): -403.142147
Internal energy at 298.15 K (Hartree): -403.132237
Enthalpy at 298.15 K (Hartree): -403.131293
Free energy at 298.15 K (Hartree): -403.177859
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -1922.2483197001
Atomization energy at 298.15 K (kcal/mol): -1933.805152953
Atomization enthalpy at 298.15 K (kcal/mol): -1945.067056976
Atomization free energy at 298.15 K (kcal/mol): -1788.4094351261