Molecule SMILES: C#CCOCCC1CC1
Rotational constants A, B, C (GHz): 7.62534, 0.5013, 0.49096
Dipole moment mu (Debye): 1.3019
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 2234.9934
Zero-point vibrational energy (Hartree): 0.179912
Internal energy at 0 K (Hartree): -387.027311
Internal energy at 298.15 K (Hartree): -387.01703
Enthalpy at 298.15 K (Hartree): -387.016086
Free energy at 298.15 K (Hartree): -387.063989
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -1998.79186752
Atomization energy at 298.15 K (kcal/mol): -2011.005075187
Atomization enthalpy at 298.15 K (kcal/mol): -2022.859975215
Atomization free energy at 298.15 K (kcal/mol): -1859.181782673