Molecule SMILES: CC(CO)CC#N
Rotational constants A, B, C (GHz): 6.755, 1.28013, 1.15632
Dipole moment mu (Debye): 4.9239
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 993.6555
Zero-point vibrational energy (Hartree): 0.135494
Internal energy at 0 K (Hartree): -325.793166
Internal energy at 298.15 K (Hartree): -325.784794
Enthalpy at 298.15 K (Hartree): -325.78385
Free energy at 298.15 K (Hartree): -325.825959
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1511.298323181
Atomization energy at 298.15 K (kcal/mol): -1520.264799282
Atomization enthalpy at 298.15 K (kcal/mol): -1529.155974303
Atomization free energy at 298.15 K (kcal/mol): -1407.252938418