Molecule SMILES: CCC(O)(CN)C#N
Rotational constants A, B, C (GHz): 2.69388, 1.64771, 1.30622
Dipole moment mu (Debye): 3.9688
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1023.048
Zero-point vibrational energy (Hartree): 0.152274
Internal energy at 0 K (Hartree): -381.127856
Internal energy at 298.15 K (Hartree): -381.118198
Enthalpy at 298.15 K (Hartree): -381.117254
Free energy at 298.15 K (Hartree): -381.161752
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1668.5244681851
Atomization energy at 298.15 K (kcal/mol): -1678.4610732
Atomization enthalpy at 298.15 K (kcal/mol): -1688.537612722
Atomization free energy at 298.15 K (kcal/mol): -1549.050519639