Molecule SMILES: OC(C#CC#N)C1CC1
Rotational constants A, B, C (GHz): 4.2569, 0.70472, 0.65017
Dipole moment mu (Debye): 4.122
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1672.0628
Zero-point vibrational energy (Hartree): 0.123304
Internal energy at 0 K (Hartree): -400.713121
Internal energy at 298.15 K (Hartree): -400.703987
Enthalpy at 298.15 K (Hartree): -400.703043
Free energy at 298.15 K (Hartree): -400.748
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1653.7158832941
Atomization energy at 298.15 K (kcal/mol): -1662.205452555
Atomization enthalpy at 298.15 K (kcal/mol): -1671.095372558
Atomization free energy at 298.15 K (kcal/mol): -1546.096207267