Molecule SMILES: C#CC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 4.24737, 1.29528, 1.22393
Dipole moment mu (Debye): 1.9405
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1048.7929
Zero-point vibrational energy (Hartree): 0.136681
Internal energy at 0 K (Hartree): -384.594266
Internal energy at 298.15 K (Hartree): -384.587262
Enthalpy at 298.15 K (Hartree): -384.586318
Free energy at 298.15 K (Hartree): -384.625394
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1727.7374724431
Atomization energy at 298.15 K (kcal/mol): -1738.4528161271
Atomization enthalpy at 298.15 K (kcal/mol): -1747.935732135
Atomization free energy at 298.15 K (kcal/mol): -1611.38663619