Molecule SMILES: CC1(CC(O1)C#C)C#N
Rotational constants A, B, C (GHz): 2.7611, 1.25622, 1.00027
Dipole moment mu (Debye): 4.1334
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1195.918
Zero-point vibrational energy (Hartree): 0.121793
Internal energy at 0 K (Hartree): -400.708167
Internal energy at 298.15 K (Hartree): -400.699192
Enthalpy at 298.15 K (Hartree): -400.698248
Free energy at 298.15 K (Hartree): -400.74242
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1650.6072037081
Atomization energy at 298.15 K (kcal/mol): -1659.1965469
Atomization enthalpy at 298.15 K (kcal/mol): -1668.086466903
Atomization free energy at 298.15 K (kcal/mol): -1542.594707047