Molecule SMILES: CCC(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.4628, 1.09515, 0.80827
Dipole moment mu (Debye): 1.7356
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1452.9527
Zero-point vibrational energy (Hartree): 0.180639
Internal energy at 0 K (Hartree): -387.037314
Internal energy at 298.15 K (Hartree): -387.027265
Enthalpy at 298.15 K (Hartree): -387.02632
Free energy at 298.15 K (Hartree): -387.073295
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -2005.068840047
Atomization energy at 298.15 K (kcal/mol): -2017.4276298021
Atomization enthalpy at 298.15 K (kcal/mol): -2029.281902321
Atomization free energy at 298.15 K (kcal/mol): -1865.021381427