Molecule SMILES: OC1CCC=C(C1)C#N
Rotational constants A, B, C (GHz): 2.96363, 1.12491, 0.8435
Dipole moment mu (Debye): 3.6639
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1319.6742
Zero-point vibrational energy (Hartree): 0.149058
Internal energy at 0 K (Hartree): -401.987068
Internal energy at 298.15 K (Hartree): -401.978667
Enthalpy at 298.15 K (Hartree): -401.977723
Free energy at 298.15 K (Hartree): -402.020107
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1825.2774714031
Atomization energy at 298.15 K (kcal/mol): -1836.004110249
Atomization enthalpy at 298.15 K (kcal/mol): -1846.080022262
Atomization free energy at 298.15 K (kcal/mol): -1703.132217044