Molecule SMILES: CC(CO)(C#N)C#N
Rotational constants A, B, C (GHz): 2.51256, 1.7665, 1.41632
Dipole moment mu (Debye): 2.9695
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.3101
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 922.8554
Zero-point vibrational energy (Hartree): 0.105746
Internal energy at 0 K (Hartree): -378.738326
Internal energy at 298.15 K (Hartree): -378.729693
Enthalpy at 298.15 K (Hartree): -378.728749
Free energy at 298.15 K (Hartree): -378.77128
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1424.776127243
Atomization energy at 298.15 K (kcal/mol): -1431.801718007
Atomization enthalpy at 298.15 K (kcal/mol): -1439.506273509
Atomization free energy at 298.15 K (kcal/mol): -1331.452988763