Molecule SMILES: CC#CC12CC1CCO2
Rotational constants A, B, C (GHz): 4.10825, 0.9129, 0.84916
Dipole moment mu (Debye): 1.3692
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1451.2974
Zero-point vibrational energy (Hartree): 0.158864
Internal energy at 0 K (Hartree): -385.856695
Internal energy at 298.15 K (Hartree): -385.847741
Enthalpy at 298.15 K (Hartree): -385.846797
Free energy at 298.15 K (Hartree): -385.891974
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1892.0714118901
Atomization energy at 298.15 K (kcal/mol): -1903.3402185121
Atomization enthalpy at 298.15 K (kcal/mol): -1914.00912653
Atomization free energy at 298.15 K (kcal/mol): -1764.9544037241