Molecule SMILES: C#CC12CC1CCCO2
Rotational constants A, B, C (GHz): 3.03382, 1.34661, 1.16032
Dipole moment mu (Debye): 1.9101
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1130.4721
Zero-point vibrational energy (Hartree): 0.15945
Internal energy at 0 K (Hartree): -385.842933
Internal energy at 298.15 K (Hartree): -385.834767
Enthalpy at 298.15 K (Hartree): -385.833823
Free energy at 298.15 K (Hartree): -385.875368
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1883.4356330321
Atomization energy at 298.15 K (kcal/mol): -1895.1989167461
Atomization enthalpy at 298.15 K (kcal/mol): -1905.867824764
Atomization free energy at 298.15 K (kcal/mol): -1754.5339892701