Molecule SMILES: CC1COC(C1)C#C
Rotational constants A, B, C (GHz): 3.86262, 1.43373, 1.2709
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1026.8203
Zero-point vibrational energy (Hartree): 0.153259
Internal energy at 0 K (Hartree): -347.777624
Internal energy at 298.15 K (Hartree): -347.769364
Enthalpy at 298.15 K (Hartree): -347.76842
Free energy at 298.15 K (Hartree): -347.81071
Heat capacity at 298.15 K (cal/mol K): 30.527
Atomization energy at 0 K (kcal/mol): -1746.301698699
Atomization energy at 298.15 K (kcal/mol): -1757.116816314
Atomization enthalpy at 298.15 K (kcal/mol): -1767.193355836
Atomization free energy at 298.15 K (kcal/mol): -1626.935681701