Molecule SMILES: CCC1CC2OC12C#C
Rotational constants A, B, C (GHz): 2.63168, 1.21893, 0.96633
Dipole moment mu (Debye): 1.797
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1286.6151
Zero-point vibrational energy (Hartree): 0.156997
Internal energy at 0 K (Hartree): -385.823824
Internal energy at 298.15 K (Hartree): -385.814783
Enthalpy at 298.15 K (Hartree): -385.813839
Free energy at 298.15 K (Hartree): -385.857622
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1871.4445635511
Atomization energy at 298.15 K (kcal/mol): -1882.65877689
Atomization enthalpy at 298.15 K (kcal/mol): -1893.327684908
Atomization free energy at 298.15 K (kcal/mol): -1743.3982145561