Molecule SMILES: OC1C2C3CC1C23C#C
Rotational constants A, B, C (GHz): 3.83599, 1.23612, 1.14027
Dipole moment mu (Debye): 1.1729
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1101.4353
Zero-point vibrational energy (Hartree): 0.135768
Internal energy at 0 K (Hartree): -384.607466
Internal energy at 298.15 K (Hartree): -384.599719
Enthalpy at 298.15 K (Hartree): -384.598775
Free energy at 298.15 K (Hartree): -384.639392
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1736.020591243
Atomization energy at 298.15 K (kcal/mol): -1746.2696957401
Atomization enthalpy at 298.15 K (kcal/mol): -1755.752611748
Atomization free energy at 298.15 K (kcal/mol): -1620.170507172