Molecule SMILES: C#CC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.35632, 1.08788, 1.0036
Dipole moment mu (Debye): 1.3136
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1197.1285
Zero-point vibrational energy (Hartree): 0.13448
Internal energy at 0 K (Hartree): -384.605608
Internal energy at 298.15 K (Hartree): -384.59764
Enthalpy at 298.15 K (Hartree): -384.596695
Free energy at 298.15 K (Hartree): -384.637964
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1734.8546795211
Atomization energy at 298.15 K (kcal/mol): -1744.9651045291
Atomization enthalpy at 298.15 K (kcal/mol): -1754.447393028
Atomization free energy at 298.15 K (kcal/mol): -1619.2744243201