Molecule SMILES: CC1OCCC1C#C
Rotational constants A, B, C (GHz): 3.4484, 1.72194, 1.2795
Dipole moment mu (Debye): 1.0737
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 973.2442
Zero-point vibrational energy (Hartree): 0.153352
Internal energy at 0 K (Hartree): -347.780583
Internal energy at 298.15 K (Hartree): -347.772366
Enthalpy at 298.15 K (Hartree): -347.771422
Free energy at 298.15 K (Hartree): -347.813707
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1748.15849783
Atomization energy at 298.15 K (kcal/mol): -1759.000598332
Atomization enthalpy at 298.15 K (kcal/mol): -1769.077137854
Atomization free energy at 298.15 K (kcal/mol): -1628.816326174