Molecule SMILES: OC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 5.12925, 1.26231, 1.06149
Dipole moment mu (Debye): 4.1095
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1057.5739
Zero-point vibrational energy (Hartree): 0.119785
Internal energy at 0 K (Hartree): -362.690273
Internal energy at 298.15 K (Hartree): -362.682758
Enthalpy at 298.15 K (Hartree): -362.681814
Free energy at 298.15 K (Hartree): -362.722317
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1543.22660861
Atomization energy at 298.15 K (kcal/mol): -1551.8429346891
Atomization enthalpy at 298.15 K (kcal/mol): -1560.140486196
Atomization free energy at 298.15 K (kcal/mol): -1442.955062973