Molecule SMILES: CC(CO)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.48337, 1.08956, 0.94807
Dipole moment mu (Debye): 3.9872
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1338.0511
Zero-point vibrational energy (Hartree): 0.180657
Internal energy at 0 K (Hartree): -420.412999
Internal energy at 298.15 K (Hartree): -420.402001
Enthalpy at 298.15 K (Hartree): -420.401057
Free energy at 298.15 K (Hartree): -420.448741
Heat capacity at 298.15 K (cal/mol K): 40.005
Atomization energy at 0 K (kcal/mol): -1943.2635961101
Atomization energy at 298.15 K (kcal/mol): -1955.025624806
Atomization enthalpy at 298.15 K (kcal/mol): -1966.880524834
Atomization free energy at 298.15 K (kcal/mol): -1802.449949001