Molecule SMILES: CC1C=CCC1(C)C#C
Rotational constants A, B, C (GHz): 2.22293, 1.50551, 1.21402
Dipole moment mu (Debye): 0.5879
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1156.4929
Zero-point vibrational energy (Hartree): 0.181223
Internal energy at 0 K (Hartree): -349.939129
Internal energy at 298.15 K (Hartree): -349.929837
Enthalpy at 298.15 K (Hartree): -349.928893
Free energy at 298.15 K (Hartree): -349.972426
Heat capacity at 298.15 K (cal/mol K): 36.595
Atomization energy at 0 K (kcal/mol): -2080.132721645
Atomization energy at 298.15 K (kcal/mol): -2092.9671632221
Atomization enthalpy at 298.15 K (kcal/mol): -2104.82206325
Atomization free energy at 298.15 K (kcal/mol): -1938.657052541