Molecule SMILES: C#CCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.03165, 1.00454, 0.84555
Dipole moment mu (Debye): 1.786
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1366.313
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -385.862049
Internal energy at 298.15 K (Hartree): -385.853412
Enthalpy at 298.15 K (Hartree): -385.852467
Free energy at 298.15 K (Hartree): -385.895643
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -1895.4310950761
Atomization energy at 298.15 K (kcal/mol): -1906.898822051
Atomization enthalpy at 298.15 K (kcal/mol): -1917.56710256
Atomization free energy at 298.15 K (kcal/mol): -1767.2567342451