Molecule SMILES: CCC1(OC1C#N)C#N
Rotational constants A, B, C (GHz): 2.52049, 1.22861, 0.95999
Dipole moment mu (Debye): 1.1441
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.3263
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1217.0251
Zero-point vibrational energy (Hartree): 0.110694
Internal energy at 0 K (Hartree): -416.807061
Internal energy at 298.15 K (Hartree): -416.798021
Enthalpy at 298.15 K (Hartree): -416.797077
Free energy at 298.15 K (Hartree): -416.841301
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1564.05990741
Atomization energy at 298.15 K (kcal/mol): -1571.719282264
Atomization enthalpy at 298.15 K (kcal/mol): -1580.016206262
Atomization free energy at 298.15 K (kcal/mol): -1462.416627099