Molecule SMILES: CC(O)(CC#N)C#C
Rotational constants A, B, C (GHz): 4.10977, 1.2844, 1.21971
Dipole moment mu (Debye): 4.5874
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1015.5773
Zero-point vibrational energy (Hartree): 0.115468
Internal energy at 0 K (Hartree): -362.641525
Internal energy at 298.15 K (Hartree): -362.632549
Enthalpy at 298.15 K (Hartree): -362.631604
Free energy at 298.15 K (Hartree): -362.674759
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1512.6367998781
Atomization energy at 298.15 K (kcal/mol): -1520.336335308
Atomization enthalpy at 298.15 K (kcal/mol): -1528.633259306
Atomization free energy at 298.15 K (kcal/mol): -1413.111989951