Molecule SMILES: CC#CCC1OCC=C1
Rotational constants A, B, C (GHz): 4.87424, 0.74654, 0.67543
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1690.7099
Zero-point vibrational energy (Hartree): 0.157827
Internal energy at 0 K (Hartree): -385.869204
Internal energy at 298.15 K (Hartree): -385.859573
Enthalpy at 298.15 K (Hartree): -385.858629
Free energy at 298.15 K (Hartree): -385.906183
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1899.9209219711
Atomization energy at 298.15 K (kcal/mol): -1910.7649050001
Atomization enthalpy at 298.15 K (kcal/mol): -1921.433813018
Atomization free energy at 298.15 K (kcal/mol): -1773.8706791051