Molecule SMILES: CC(OCC=O)C1CO1
Rotational constants A, B, C (GHz): 3.11499, 0.82806, 0.70326
Dipole moment mu (Debye): 2.9025
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1587.1992
Zero-point vibrational energy (Hartree): 0.155036
Internal energy at 0 K (Hartree): -460.131576
Internal energy at 298.15 K (Hartree): -460.12142
Enthalpy at 298.15 K (Hartree): -460.120476
Free energy at 298.15 K (Hartree): -460.168692
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -1791.2100077931
Atomization energy at 298.15 K (kcal/mol): -1801.7232935791
Atomization enthalpy at 298.15 K (kcal/mol): -1812.392201597
Atomization free energy at 298.15 K (kcal/mol): -1664.733686316