Molecule SMILES: C1CC(=O)CCC=C1
Rotational constants A, B, C (GHz): 3.06576, 1.99799, 1.351
Dipole moment mu (Debye): 2.6852
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 929.2497
Zero-point vibrational energy (Hartree): 0.155631
Internal energy at 0 K (Hartree): -347.836759
Internal energy at 298.15 K (Hartree): -347.829303
Enthalpy at 298.15 K (Hartree): -347.828359
Free energy at 298.15 K (Hartree): -347.868884
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1783.409443414
Atomization energy at 298.15 K (kcal/mol): -1794.729078265
Atomization enthalpy at 298.15 K (kcal/mol): -1804.805617787
Atomization free energy at 298.15 K (kcal/mol): -1663.440390267