Molecule SMILES: CC1(CC(CO)O1)C#N
Rotational constants A, B, C (GHz): 3.40222, 0.9671, 0.9167
Dipole moment mu (Debye): 3.7428
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1328.3429
Zero-point vibrational energy (Hartree): 0.146128
Internal energy at 0 K (Hartree): -439.080143
Internal energy at 298.15 K (Hartree): -439.070817
Enthalpy at 298.15 K (Hartree): -439.069873
Free energy at 298.15 K (Hartree): -439.114793
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1747.0070188151
Atomization energy at 298.15 K (kcal/mol): -1757.152584327
Atomization enthalpy at 298.15 K (kcal/mol): -1767.22849634
Atomization free energy at 298.15 K (kcal/mol): -1625.6166577831