Molecule SMILES: CCC1=CCC(C1)C#C
Rotational constants A, B, C (GHz): 3.4738, 0.90474, 0.77595
Dipole moment mu (Debye): 0.9305
Isotropic polarizability alpha (Bohr^3): 91.71
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1531.3402
Zero-point vibrational energy (Hartree): 0.181892
Internal energy at 0 K (Hartree): -349.945317
Internal energy at 298.15 K (Hartree): -349.935846
Enthalpy at 298.15 K (Hartree): -349.934902
Free energy at 298.15 K (Hartree): -349.979924
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -2084.015747337
Atomization energy at 298.15 K (kcal/mol): -2096.7378648031
Atomization enthalpy at 298.15 K (kcal/mol): -2108.592764831
Atomization free energy at 298.15 K (kcal/mol): -1943.362115023