Molecule SMILES: CC1C2CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.44642, 1.67668, 1.2319
Dipole moment mu (Debye): 1.9581
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1074.0841
Zero-point vibrational energy (Hartree): 0.158947
Internal energy at 0 K (Hartree): -385.834366
Internal energy at 298.15 K (Hartree): -385.826213
Enthalpy at 298.15 K (Hartree): -385.825268
Free energy at 298.15 K (Hartree): -385.866622
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1878.059763429
Atomization energy at 298.15 K (kcal/mol): -1889.8312047601
Atomization enthalpy at 298.15 K (kcal/mol): -1900.499485269
Atomization free energy at 298.15 K (kcal/mol): -1749.0457955561