Molecule SMILES: CC1(C)CC1CC#C
Rotational constants A, B, C (GHz): 4.67267, 1.05582, 0.98581
Dipole moment mu (Debye): 0.8686
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1261.9315
Zero-point vibrational energy (Hartree): 0.174418
Internal energy at 0 K (Hartree): -311.831488
Internal energy at 298.15 K (Hartree): -311.822121
Enthalpy at 298.15 K (Hartree): -311.821176
Free energy at 298.15 K (Hartree): -311.865297
Heat capacity at 298.15 K (cal/mol K): 35.053
Atomization energy at 0 K (kcal/mol): -1916.435076324
Atomization energy at 298.15 K (kcal/mol): -1928.333274473
Atomization enthalpy at 298.15 K (kcal/mol): -1939.595178496
Atomization free energy at 298.15 K (kcal/mol): -1784.407810233