Molecule SMILES: C#CC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.25643, 1.52486, 1.46569
Dipole moment mu (Debye): 1.8061
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 959.9872
Zero-point vibrational energy (Hartree): 0.13688
Internal energy at 0 K (Hartree): -384.620365
Internal energy at 298.15 K (Hartree): -384.613341
Enthalpy at 298.15 K (Hartree): -384.612397
Free energy at 298.15 K (Hartree): -384.65168
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1744.114829834
Atomization energy at 298.15 K (kcal/mol): -1754.817623338
Atomization enthalpy at 298.15 K (kcal/mol): -1764.300539346
Atomization free energy at 298.15 K (kcal/mol): -1627.881337764