Molecule SMILES: C#CCC1OC2CCC12
Rotational constants A, B, C (GHz): 4.15493, 0.99984, 0.93494
Dipole moment mu (Debye): 2.1924
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1306.0661
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -385.820597
Internal energy at 298.15 K (Hartree): -385.81215
Enthalpy at 298.15 K (Hartree): -385.811206
Free energy at 298.15 K (Hartree): -385.854294
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1869.4195920081
Atomization energy at 298.15 K (kcal/mol): -1881.006545693
Atomization enthalpy at 298.15 K (kcal/mol): -1891.675453711
Atomization free energy at 298.15 K (kcal/mol): -1741.309864604