Molecule SMILES: CC1=CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.88245, 1.49657, 1.17022
Dipole moment mu (Debye): 4.5181
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 998.3994
Zero-point vibrational energy (Hartree): 0.130348
Internal energy at 0 K (Hartree): -383.790371
Internal energy at 298.15 K (Hartree): -383.782539
Enthalpy at 298.15 K (Hartree): -383.781594
Free energy at 298.15 K (Hartree): -383.824766
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -1617.9673230731
Atomization energy at 298.15 K (kcal/mol): -1627.273281543
Atomization enthalpy at 298.15 K (kcal/mol): -1636.163201546
Atomization free energy at 298.15 K (kcal/mol): -1512.5376534561