Molecule SMILES: CC1(O)CCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.60706, 0.96969, 0.91401
Dipole moment mu (Debye): 3.6009
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1336.3475
Zero-point vibrational energy (Hartree): 0.157759
Internal energy at 0 K (Hartree): -423.05759
Internal energy at 298.15 K (Hartree): -423.048436
Enthalpy at 298.15 K (Hartree): -423.047492
Free energy at 298.15 K (Hartree): -423.09145
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1881.4589796821
Atomization energy at 298.15 K (kcal/mol): -1892.6016569951
Atomization enthalpy at 298.15 K (kcal/mol): -1903.270565013
Atomization free energy at 298.15 K (kcal/mol): -1753.1955125731