Molecule SMILES: C#CCC1(CC1)O
Rotational constants A, B, C (GHz): 5.42957, 1.77932, 1.65435
Dipole moment mu (Debye): 1.0868
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 792.8597
Zero-point vibrational energy (Hartree): 0.122983
Internal energy at 0 K (Hartree): -308.46788
Internal energy at 298.15 K (Hartree): -308.460426
Enthalpy at 298.15 K (Hartree): -308.459482
Free energy at 298.15 K (Hartree): -308.499135
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1456.125221865
Atomization energy at 298.15 K (kcal/mol): -1464.779825993
Atomization enthalpy at 298.15 K (kcal/mol): -1473.078005009
Atomization free energy at 298.15 K (kcal/mol): -1358.108316065