Molecule SMILES: C#CCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.73865, 0.95929, 0.87758
Dipole moment mu (Debye): 1.4472
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1309.1415
Zero-point vibrational energy (Hartree): 0.135089
Internal energy at 0 K (Hartree): -384.643691
Internal energy at 298.15 K (Hartree): -384.635641
Enthalpy at 298.15 K (Hartree): -384.634697
Free energy at 298.15 K (Hartree): -384.676764
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1758.7521047681
Atomization energy at 298.15 K (kcal/mol): -1768.8110740381
Atomization enthalpy at 298.15 K (kcal/mol): -1778.293990046
Atomization free energy at 298.15 K (kcal/mol): -1643.6217735201