Molecule SMILES: C#CCOC12CC1CC2
Rotational constants A, B, C (GHz): 5.1602, 0.81814, 0.78074
Dipole moment mu (Debye): 1.0579
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1497.8016
Zero-point vibrational energy (Hartree): 0.157288
Internal energy at 0 K (Hartree): -385.808627
Internal energy at 298.15 K (Hartree): -385.799696
Enthalpy at 298.15 K (Hartree): -385.798752
Free energy at 298.15 K (Hartree): -385.843037
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1861.9083092781
Atomization energy at 298.15 K (kcal/mol): -1873.191548607
Atomization enthalpy at 298.15 K (kcal/mol): -1883.860456625
Atomization free energy at 298.15 K (kcal/mol): -1734.245995791