Molecule SMILES: CC1COC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.8473, 1.15585, 1.03519
Dipole moment mu (Debye): 1.9757
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1213.2411
Zero-point vibrational energy (Hartree): 0.15851
Internal energy at 0 K (Hartree): -385.846768
Internal energy at 298.15 K (Hartree): -385.838257
Enthalpy at 298.15 K (Hartree): -385.837313
Free energy at 298.15 K (Hartree): -385.879489
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1885.842130047
Atomization energy at 298.15 K (kcal/mol): -1897.388923156
Atomization enthalpy at 298.15 K (kcal/mol): -1908.057831174
Atomization free energy at 298.15 K (kcal/mol): -1757.119953859