Molecule SMILES: CC(C)(CCC#C)C#N
Rotational constants A, B, C (GHz): 2.98616, 0.81855, 0.75349
Dipole moment mu (Debye): 3.7331
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1573.1766
Zero-point vibrational energy (Hartree): 0.167907
Internal energy at 0 K (Hartree): -366.003409
Internal energy at 298.15 K (Hartree): -365.992806
Enthalpy at 298.15 K (Hartree): -365.991861
Free energy at 298.15 K (Hartree): -366.039201
Heat capacity at 298.15 K (cal/mol K): 38.499
Atomization energy at 0 K (kcal/mol): -1971.864828821
Atomization energy at 298.15 K (kcal/mol): -1982.9874258461
Atomization enthalpy at 298.15 K (kcal/mol): -1994.24870236
Atomization free energy at 298.15 K (kcal/mol): -1838.3321686391