Molecule SMILES: CC(CC1(O)CC1)C#N
Rotational constants A, B, C (GHz): 3.28978, 0.89088, 0.8572
Dipole moment mu (Debye): 5.3574
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1433.4494
Zero-point vibrational energy (Hartree): 0.168741
Internal energy at 0 K (Hartree): -403.151001
Internal energy at 298.15 K (Hartree): -403.14088
Enthalpy at 298.15 K (Hartree): -403.139936
Free energy at 298.15 K (Hartree): -403.18645
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -1927.8042843861
Atomization energy at 298.15 K (kcal/mol): -1939.22871324
Atomization enthalpy at 298.15 K (kcal/mol): -1950.490617263
Atomization free energy at 298.15 K (kcal/mol): -1793.800364945