Molecule SMILES: CN1CC(C)(O)C1C#N
Rotational constants A, B, C (GHz): 1.83907, 1.68585, 1.08373
Dipole moment mu (Debye): 4.5748
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1188.0534
Zero-point vibrational energy (Hartree): 0.1573
Internal energy at 0 K (Hartree): -419.197819
Internal energy at 298.15 K (Hartree): -419.188245
Enthalpy at 298.15 K (Hartree): -419.187301
Free energy at 298.15 K (Hartree): -419.231927
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -1808.578829404
Atomization energy at 298.15 K (kcal/mol): -1819.457325428
Atomization enthalpy at 298.15 K (kcal/mol): -1830.126233446
Atomization free energy at 298.15 K (kcal/mol): -1680.110794361