Molecule SMILES: C#CC1OC2CCC=C12
Rotational constants A, B, C (GHz): 3.45662, 1.27159, 1.06903
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1145.2576
Zero-point vibrational energy (Hartree): 0.13579
Internal energy at 0 K (Hartree): -384.617734
Internal energy at 298.15 K (Hartree): -384.60998
Enthalpy at 298.15 K (Hartree): -384.609036
Free energy at 298.15 K (Hartree): -384.650105
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1742.463853655
Atomization energy at 298.15 K (kcal/mol): -1752.708565589
Atomization enthalpy at 298.15 K (kcal/mol): -1762.191481597
Atomization free energy at 298.15 K (kcal/mol): -1626.893011089