Molecule SMILES: COCC1(C)CC1C#N
Rotational constants A, B, C (GHz): 2.31023, 1.09395, 0.85189
Dipole moment mu (Debye): 3.4926
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1418.9543
Zero-point vibrational energy (Hartree): 0.169084
Internal energy at 0 K (Hartree): -403.146084
Internal energy at 298.15 K (Hartree): -403.136006
Enthalpy at 298.15 K (Hartree): -403.135062
Free energy at 298.15 K (Hartree): -403.181466
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -1924.718822633
Atomization energy at 298.15 K (kcal/mol): -1936.170234374
Atomization enthalpy at 298.15 K (kcal/mol): -1947.432138397
Atomization free energy at 298.15 K (kcal/mol): -1790.6728600891