Molecule SMILES: CC1C2OC(C)C12C#C
Rotational constants A, B, C (GHz): 2.20893, 1.44848, 1.20926
Dipole moment mu (Debye): 0.8526
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1151.6309
Zero-point vibrational energy (Hartree): 0.156856
Internal energy at 0 K (Hartree): -385.821546
Internal energy at 298.15 K (Hartree): -385.812392
Enthalpy at 298.15 K (Hartree): -385.811448
Free energy at 298.15 K (Hartree): -385.854872
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1870.0150980491
Atomization energy at 298.15 K (kcal/mol): -1881.158402871
Atomization enthalpy at 298.15 K (kcal/mol): -1891.827310889
Atomization free energy at 298.15 K (kcal/mol): -1741.672564806