Molecule SMILES: CC1C(C)C1(C#C)C#N
Rotational constants A, B, C (GHz): 1.93407, 1.40446, 1.19506
Dipole moment mu (Debye): 4.571
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1181.6102
Zero-point vibrational energy (Hartree): 0.14489
Internal energy at 0 K (Hartree): -364.787992
Internal energy at 298.15 K (Hartree): -364.778058
Enthalpy at 298.15 K (Hartree): -364.777114
Free energy at 298.15 K (Hartree): -364.822461
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1837.031342482
Atomization energy at 298.15 K (kcal/mol): -1846.7966375401
Atomization enthalpy at 298.15 K (kcal/mol): -1856.872549553
Atomization free energy at 298.15 K (kcal/mol): -1716.039449665