Molecule SMILES: CC1(O)CCC=CC1=O
Rotational constants A, B, C (GHz): 2.27835, 1.72866, 1.26261
Dipole moment mu (Debye): 3.6238
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1059.1107
Zero-point vibrational energy (Hartree): 0.15935
Internal energy at 0 K (Hartree): -423.072631
Internal energy at 298.15 K (Hartree): -423.064191
Enthalpy at 298.15 K (Hartree): -423.063247
Free energy at 298.15 K (Hartree): -423.105133
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1890.8973425511
Atomization energy at 298.15 K (kcal/mol): -1902.4880612901
Atomization enthalpy at 298.15 K (kcal/mol): -1913.156969308
Atomization free energy at 298.15 K (kcal/mol): -1761.7817182201