Molecule SMILES: OC1CCC=C1C#N
Rotational constants A, B, C (GHz): 3.42033, 1.78353, 1.22778
Dipole moment mu (Debye): 3.8378
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 943.6968
Zero-point vibrational energy (Hartree): 0.119896
Internal energy at 0 K (Hartree): -362.692472
Internal energy at 298.15 K (Hartree): -362.685012
Enthalpy at 298.15 K (Hartree): -362.684068
Free energy at 298.15 K (Hartree): -362.724461
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1544.6065009011
Atomization energy at 298.15 K (kcal/mol): -1553.2573399751
Atomization enthalpy at 298.15 K (kcal/mol): -1561.554891482
Atomization free energy at 298.15 K (kcal/mol): -1444.3004422691