Molecule SMILES: CC1(O)CCC1C#C
Rotational constants A, B, C (GHz): 2.96162, 1.71736, 1.43012
Dipole moment mu (Debye): 1.6927
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 956.1897
Zero-point vibrational energy (Hartree): 0.151352
Internal energy at 0 K (Hartree): -347.765928
Internal energy at 298.15 K (Hartree): -347.757237
Enthalpy at 298.15 K (Hartree): -347.756293
Free energy at 298.15 K (Hartree): -347.798498
Heat capacity at 298.15 K (cal/mol K): 33.127
Atomization energy at 0 K (kcal/mol): -1738.962353435
Atomization energy at 298.15 K (kcal/mol): -1749.507014671
Atomization enthalpy at 298.15 K (kcal/mol): -1759.583554193
Atomization free energy at 298.15 K (kcal/mol): -1619.272541793