Molecule SMILES: CC1COCCC1C#C
Rotational constants A, B, C (GHz): 2.01622, 1.62552, 1.16976
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1161.2302
Zero-point vibrational energy (Hartree): 0.182974
Internal energy at 0 K (Hartree): -387.070957
Internal energy at 298.15 K (Hartree): -387.062031
Enthalpy at 298.15 K (Hartree): -387.061087
Free energy at 298.15 K (Hartree): -387.104066
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -2026.1801253341
Atomization energy at 298.15 K (kcal/mol): -2039.243607696
Atomization enthalpy at 298.15 K (kcal/mol): -2051.098507724
Atomization free energy at 298.15 K (kcal/mol): -1884.330460866