Molecule SMILES: C#CCC12CC3OC1C23
Rotational constants A, B, C (GHz): 3.91505, 1.13109, 1.10615
Dipole moment mu (Debye): 1.9018
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1145.0444
Zero-point vibrational energy (Hartree): 0.134913
Internal energy at 0 K (Hartree): -384.581736
Internal energy at 298.15 K (Hartree): -384.574047
Enthalpy at 298.15 K (Hartree): -384.573103
Free energy at 298.15 K (Hartree): -384.614309
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1719.874784673
Atomization energy at 298.15 K (kcal/mol): -1730.1602846921
Atomization enthalpy at 298.15 K (kcal/mol): -1739.6432007
Atomization free energy at 298.15 K (kcal/mol): -1604.4306989251