Molecule SMILES: OC1(C=O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.54302, 1.53085, 1.26121
Dipole moment mu (Debye): 4.0256
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1021.3668
Zero-point vibrational energy (Hartree): 0.110679
Internal energy at 0 K (Hartree): -457.792226
Internal energy at 298.15 K (Hartree): -457.784086
Enthalpy at 298.15 K (Hartree): -457.783142
Free energy at 298.15 K (Hartree): -457.825263
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1578.9500684711
Atomization energy at 298.15 K (kcal/mol): -1587.174201425
Atomization enthalpy at 298.15 K (kcal/mol): -1595.471125423
Atomization free energy at 298.15 K (kcal/mol): -1476.656061327