Molecule SMILES: CC#CC1(C)CC2OC12
Rotational constants A, B, C (GHz): 2.8512, 1.0863, 0.91997
Dipole moment mu (Debye): 1.6248
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1360.7427
Zero-point vibrational energy (Hartree): 0.156723
Internal energy at 0 K (Hartree): -385.829106
Internal energy at 298.15 K (Hartree): -385.819591
Enthalpy at 298.15 K (Hartree): -385.818647
Free energy at 298.15 K (Hartree): -385.865353
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1874.7590660891
Atomization energy at 298.15 K (kcal/mol): -1885.6758401621
Atomization enthalpy at 298.15 K (kcal/mol): -1896.34474818
Atomization free energy at 298.15 K (kcal/mol): -1748.2494866351