Molecule SMILES: C1C(CO1)CC#CC#N
Rotational constants A, B, C (GHz): 5.97636, 0.60656, 0.56982
Dipole moment mu (Debye): 4.2662
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1830.4475
Zero-point vibrational energy (Hartree): 0.124238
Internal energy at 0 K (Hartree): -400.711824
Internal energy at 298.15 K (Hartree): -400.703042
Enthalpy at 298.15 K (Hartree): -400.702098
Free energy at 298.15 K (Hartree): -400.747032
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1652.902004121
Atomization energy at 298.15 K (kcal/mol): -1661.61245655
Atomization enthalpy at 298.15 K (kcal/mol): -1670.502376553
Atomization free energy at 298.15 K (kcal/mol): -1545.488778555