Molecule SMILES: OC1CC=CC(C1)C#N
Rotational constants A, B, C (GHz): 2.44387, 1.34479, 1.02244
Dipole moment mu (Debye): 3.9795
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1186.9022
Zero-point vibrational energy (Hartree): 0.149
Internal energy at 0 K (Hartree): -401.977491
Internal energy at 298.15 K (Hartree): -401.96912
Enthalpy at 298.15 K (Hartree): -401.968175
Free energy at 298.15 K (Hartree): -402.01057
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1819.2678177101
Atomization energy at 298.15 K (kcal/mol): -1830.013281826
Atomization enthalpy at 298.15 K (kcal/mol): -1840.08856633
Atomization free energy at 298.15 K (kcal/mol): -1697.147663711