Molecule SMILES: CC#CC1C2OC1C2C
Rotational constants A, B, C (GHz): 4.71149, 0.82025, 0.76214
Dipole moment mu (Debye): 1.7493
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1569.7161
Zero-point vibrational energy (Hartree): 0.157111
Internal energy at 0 K (Hartree): -385.79514
Internal energy at 298.15 K (Hartree): -385.785777
Enthalpy at 298.15 K (Hartree): -385.784833
Free energy at 298.15 K (Hartree): -385.831223
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1853.4450953951
Atomization energy at 298.15 K (kcal/mol): -1864.4572508361
Atomization enthalpy at 298.15 K (kcal/mol): -1875.126158854
Atomization free energy at 298.15 K (kcal/mol): -1726.8326044651