Molecule SMILES: CC#CCC1CCCO1
Rotational constants A, B, C (GHz): 4.55428, 0.71218, 0.64722
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1795.5216
Zero-point vibrational energy (Hartree): 0.181898
Internal energy at 0 K (Hartree): -387.078838
Internal energy at 298.15 K (Hartree): -387.068745
Enthalpy at 298.15 K (Hartree): -387.0678
Free energy at 298.15 K (Hartree): -387.117044
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -2031.1255237631
Atomization energy at 298.15 K (kcal/mol): -2043.4567031221
Atomization enthalpy at 298.15 K (kcal/mol): -2055.310975641
Atomization free energy at 298.15 K (kcal/mol): -1892.4742726681