Molecule SMILES: CC1(C#C)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.36127, 1.52818, 1.35707
Dipole moment mu (Debye): 3.1028
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1047.8927
Zero-point vibrational energy (Hartree): 0.133703
Internal energy at 0 K (Hartree): -384.645631
Internal energy at 298.15 K (Hartree): -384.636984
Enthalpy at 298.15 K (Hartree): -384.63604
Free energy at 298.15 K (Hartree): -384.678575
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1759.969472228
Atomization energy at 298.15 K (kcal/mol): -1769.6538186251
Atomization enthalpy at 298.15 K (kcal/mol): -1779.136734633
Atomization free energy at 298.15 K (kcal/mol): -1644.7581923191