Molecule SMILES: CC1OC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.53762, 1.55619, 1.14957
Dipole moment mu (Debye): 1.4523
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1107.4346
Zero-point vibrational energy (Hartree): 0.158329
Internal energy at 0 K (Hartree): -385.82293
Internal energy at 298.15 K (Hartree): -385.814453
Enthalpy at 298.15 K (Hartree): -385.813509
Free energy at 298.15 K (Hartree): -385.856037
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1870.883570505
Atomization energy at 298.15 K (kcal/mol): -1882.45169892
Atomization enthalpy at 298.15 K (kcal/mol): -1893.120606938
Atomization free energy at 298.15 K (kcal/mol): -1742.403612791