Molecule SMILES: C#CCC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.30731, 1.50751, 1.2226
Dipole moment mu (Debye): 2.5204
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1007.6601
Zero-point vibrational energy (Hartree): 0.127812
Internal energy at 0 K (Hartree): -346.569588
Internal energy at 298.15 K (Hartree): -346.561159
Enthalpy at 298.15 K (Hartree): -346.560215
Free energy at 298.15 K (Hartree): -346.602859
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1616.099856289
Atomization energy at 298.15 K (kcal/mol): -1625.031819395
Atomization enthalpy at 298.15 K (kcal/mol): -1633.922366907
Atomization free energy at 298.15 K (kcal/mol): -1510.220890228