Molecule SMILES: CC(C)(O)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.00414, 1.46063, 1.30659
Dipole moment mu (Debye): 4.4279
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1143.7902
Zero-point vibrational energy (Hartree): 0.179229
Internal energy at 0 K (Hartree): -420.421668
Internal energy at 298.15 K (Hartree): -420.410657
Enthalpy at 298.15 K (Hartree): -420.409713
Free energy at 298.15 K (Hartree): -420.456494
Heat capacity at 298.15 K (cal/mol K): 41.354
Atomization energy at 0 K (kcal/mol): -1948.7034716311
Atomization energy at 298.15 K (kcal/mol): -1960.45734271
Atomization enthalpy at 298.15 K (kcal/mol): -1972.312242738
Atomization free energy at 298.15 K (kcal/mol): -1807.3150262781