Molecule SMILES: CC1(CC(O)C#N)CN1
Rotational constants A, B, C (GHz): 3.34128, 0.96066, 0.84486
Dipole moment mu (Debye): 6.9271
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1390.6321
Zero-point vibrational energy (Hartree): 0.158714
Internal energy at 0 K (Hartree): -419.195048
Internal energy at 298.15 K (Hartree): -419.185769
Enthalpy at 298.15 K (Hartree): -419.184825
Free energy at 298.15 K (Hartree): -419.22943
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1806.8400019651
Atomization energy at 298.15 K (kcal/mol): -1817.903613144
Atomization enthalpy at 298.15 K (kcal/mol): -1828.572521162
Atomization free energy at 298.15 K (kcal/mol): -1678.543904388