Molecule SMILES: C#CCOC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.9413, 1.00137, 0.81909
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1402.3873
Zero-point vibrational energy (Hartree): 0.131704
Internal energy at 0 K (Hartree): -384.587586
Internal energy at 298.15 K (Hartree): -384.578076
Enthalpy at 298.15 K (Hartree): -384.577132
Free energy at 298.15 K (Hartree): -384.622359
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1723.545712323
Atomization energy at 298.15 K (kcal/mol): -1732.688518453
Atomization enthalpy at 298.15 K (kcal/mol): -1742.171434461
Atomization free energy at 298.15 K (kcal/mol): -1609.482146375