Molecule SMILES: CC12CC1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.05963, 1.32307, 1.11786
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1149.6066
Zero-point vibrational energy (Hartree): 0.157164
Internal energy at 0 K (Hartree): -385.831304
Internal energy at 298.15 K (Hartree): -385.822067
Enthalpy at 298.15 K (Hartree): -385.821123
Free energy at 298.15 K (Hartree): -385.864859
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1876.1383308711
Atomization energy at 298.15 K (kcal/mol): -1887.2295524461
Atomization enthalpy at 298.15 K (kcal/mol): -1897.898460464
Atomization free energy at 298.15 K (kcal/mol): -1747.9394971891