Molecule SMILES: C#CC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.95216, 1.42708, 1.41568
Dipole moment mu (Debye): 1.6814
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 968.3018
Zero-point vibrational energy (Hartree): 0.137366
Internal energy at 0 K (Hartree): -384.652841
Internal energy at 298.15 K (Hartree): -384.646064
Enthalpy at 298.15 K (Hartree): -384.64512
Free energy at 298.15 K (Hartree): -384.683664
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1764.4938121181
Atomization energy at 298.15 K (kcal/mol): -1775.3516003451
Atomization enthalpy at 298.15 K (kcal/mol): -1784.834516353
Atomization free energy at 298.15 K (kcal/mol): -1647.9515856201