Molecule SMILES: CC1OC(=O)CCC=C1
Rotational constants A, B, C (GHz): 2.19349, 1.65855, 1.04212
Dipole moment mu (Debye): 4.2134
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1173.5436
Zero-point vibrational energy (Hartree): 0.159995
Internal energy at 0 K (Hartree): -423.071437
Internal energy at 298.15 K (Hartree): -423.06306
Enthalpy at 298.15 K (Hartree): -423.062116
Free energy at 298.15 K (Hartree): -423.104486
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1890.1480968051
Atomization energy at 298.15 K (kcal/mol): -1901.7783486111
Atomization enthalpy at 298.15 K (kcal/mol): -1912.447256629
Atomization free energy at 298.15 K (kcal/mol): -1761.375719897