Molecule SMILES: CC1(O)CCC=C1C#C
Rotational constants A, B, C (GHz): 2.3446, 1.51834, 1.14813
Dipole moment mu (Debye): 1.1778
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1140.1678
Zero-point vibrational energy (Hartree): 0.157449
Internal energy at 0 K (Hartree): -385.881591
Internal energy at 298.15 K (Hartree): -385.872355
Enthalpy at 298.15 K (Hartree): -385.871411
Free energy at 298.15 K (Hartree): -385.915133
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -1907.6938759541
Atomization energy at 298.15 K (kcal/mol): -1918.7857250381
Atomization enthalpy at 298.15 K (kcal/mol): -1929.454633056
Atomization free energy at 298.15 K (kcal/mol): -1779.486884655