Molecule SMILES: CC1(OC=O)OCC=C1
Rotational constants A, B, C (GHz): 2.98015, 1.20169, 1.09576
Dipole moment mu (Debye): 4.7667
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1162.9133
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -458.99562
Internal energy at 298.15 K (Hartree): -458.986997
Enthalpy at 298.15 K (Hartree): -458.986052
Free energy at 298.15 K (Hartree): -459.029186
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1706.239014103
Atomization energy at 298.15 K (kcal/mol): -1715.937165698
Atomization enthalpy at 298.15 K (kcal/mol): -1725.419454197
Atomization free energy at 298.15 K (kcal/mol): -1590.905997448