Molecule SMILES: CC#CC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.06536, 1.05865, 0.72937
Dipole moment mu (Debye): 4.1103
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1593.3376
Zero-point vibrational energy (Hartree): 0.167859
Internal energy at 0 K (Hartree): -366.013081
Internal energy at 298.15 K (Hartree): -366.001967
Enthalpy at 298.15 K (Hartree): -366.001022
Free energy at 298.15 K (Hartree): -366.051164
Heat capacity at 298.15 K (cal/mol K): 38.299
Atomization energy at 0 K (kcal/mol): -1977.934095869
Atomization energy at 298.15 K (kcal/mol): -1988.736035795
Atomization enthalpy at 298.15 K (kcal/mol): -1999.997312309
Atomization free energy at 298.15 K (kcal/mol): -1845.8390588061