Molecule SMILES: CC1=C(C)CC(C1)C#C
Rotational constants A, B, C (GHz): 3.14998, 1.03801, 0.81863
Dipole moment mu (Debye): 1.0363
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1446.0702
Zero-point vibrational energy (Hartree): 0.180808
Internal energy at 0 K (Hartree): -349.953099
Internal energy at 298.15 K (Hartree): -349.943268
Enthalpy at 298.15 K (Hartree): -349.942324
Free energy at 298.15 K (Hartree): -349.987622
Heat capacity at 298.15 K (cal/mol K): 36.825
Atomization energy at 0 K (kcal/mol): -2088.8990223751
Atomization energy at 298.15 K (kcal/mol): -2101.3952366011
Atomization enthalpy at 298.15 K (kcal/mol): -2113.250136629
Atomization free energy at 298.15 K (kcal/mol): -1948.192679305