Molecule SMILES: CC1CC=C(CC#C)C1
Rotational constants A, B, C (GHz): 3.22877, 0.93234, 0.79673
Dipole moment mu (Debye): 0.616
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1505.574
Zero-point vibrational energy (Hartree): 0.181602
Internal energy at 0 K (Hartree): -349.944042
Internal energy at 298.15 K (Hartree): -349.934594
Enthalpy at 298.15 K (Hartree): -349.93365
Free energy at 298.15 K (Hartree): -349.97873
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -2083.2156733621
Atomization energy at 298.15 K (kcal/mol): -2095.9522235351
Atomization enthalpy at 298.15 K (kcal/mol): -2107.807123563
Atomization free energy at 298.15 K (kcal/mol): -1942.612869277