Molecule SMILES: CC#CCC1OCCO1
Rotational constants A, B, C (GHz): 4.82937, 0.72483, 0.65867
Dipole moment mu (Debye): 1.1284
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1730.6762
Zero-point vibrational energy (Hartree): 0.158129
Internal energy at 0 K (Hartree): -423.004534
Internal energy at 298.15 K (Hartree): -422.994682
Enthalpy at 298.15 K (Hartree): -422.993738
Free energy at 298.15 K (Hartree): -423.042345
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1848.165862178
Atomization energy at 298.15 K (kcal/mol): -1858.8705382091
Atomization enthalpy at 298.15 K (kcal/mol): -1869.539446227
Atomization free energy at 298.15 K (kcal/mol): -1722.3816831281