Molecule SMILES: C#CC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 4.54472, 1.10206, 1.09096
Dipole moment mu (Debye): 1.9218
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1148.2353
Zero-point vibrational energy (Hartree): 0.135859
Internal energy at 0 K (Hartree): -384.58744
Internal energy at 298.15 K (Hartree): -384.580083
Enthalpy at 298.15 K (Hartree): -384.579138
Free energy at 298.15 K (Hartree): -384.61911
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1723.4540960091
Atomization energy at 298.15 K (kcal/mol): -1733.9479290161
Atomization enthalpy at 298.15 K (kcal/mol): -1743.430217515
Atomization free energy at 298.15 K (kcal/mol): -1607.4433696341