Molecule SMILES: O=CC1(CO1)C#CC#N
Rotational constants A, B, C (GHz): 4.5064, 0.75196, 0.67273
Dipole moment mu (Debye): 2.7503
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1532.817
Zero-point vibrational energy (Hartree): 0.074917
Internal energy at 0 K (Hartree): -435.44286
Internal energy at 298.15 K (Hartree): -435.434368
Enthalpy at 298.15 K (Hartree): -435.433424
Free energy at 298.15 K (Hartree): -435.477075
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1348.1340605101
Atomization energy at 298.15 K (kcal/mol): -1353.4716520641
Atomization enthalpy at 298.15 K (kcal/mol): -1359.989588047
Atomization free energy at 298.15 K (kcal/mol): -1266.5836183791