Molecule SMILES: C#CCOC1C2CC1C2
Rotational constants A, B, C (GHz): 5.70544, 0.79944, 0.78177
Dipole moment mu (Debye): 1.1952
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1498.7245
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -385.787379
Internal energy at 298.15 K (Hartree): -385.778954
Enthalpy at 298.15 K (Hartree): -385.77801
Free energy at 298.15 K (Hartree): -385.82138
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1848.574998046
Atomization energy at 298.15 K (kcal/mol): -1860.175756929
Atomization enthalpy at 298.15 K (kcal/mol): -1870.844664947
Atomization free energy at 298.15 K (kcal/mol): -1720.656033378