Molecule SMILES: CCC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.53162, 1.89738, 1.34691
Dipole moment mu (Debye): 1.49
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 983.5362
Zero-point vibrational energy (Hartree): 0.15206
Internal energy at 0 K (Hartree): -347.750542
Internal energy at 298.15 K (Hartree): -347.741927
Enthalpy at 298.15 K (Hartree): -347.740982
Free energy at 298.15 K (Hartree): -347.7836
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1729.307499961
Atomization energy at 298.15 K (kcal/mol): -1739.899851881
Atomization enthalpy at 298.15 K (kcal/mol): -1749.975763894
Atomization free energy at 298.15 K (kcal/mol): -1609.923912711