Molecule SMILES: CC#Cc1c(non1)C
Rotational constants A, B, C (GHz): 3.50716, 0.97954, 0.77305
Dipole moment mu (Debye): 4.8014
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1429.572
Zero-point vibrational energy (Hartree): 0.110812
Internal energy at 0 K (Hartree): -416.759321
Internal energy at 298.15 K (Hartree): -416.750293
Enthalpy at 298.15 K (Hartree): -416.749348
Free energy at 298.15 K (Hartree): -416.796179
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1534.10262775
Atomization energy at 298.15 K (kcal/mol): -1541.769532712
Atomization enthalpy at 298.15 K (kcal/mol): -1550.0658292011
Atomization free energy at 298.15 K (kcal/mol): -1434.1021660011